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/ThermoSmart-a3b28f67/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ThermoSmart-a3b28f67/inputs/seq.fa: 1 curr_seq: _UUUCUCAGGCCGCGAGGGAGGCCCGUGAUGAUGAUGGCCAAGGCAGUGGGCAUUGACCUGGGCACCACCAACAGCGUGAUCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUCUCAGGCCGCGAGGGAGGCCCGUGAUGAUGAUGGCCAAGGCAGUGGGCAUUGACCUGGGCACCACCAACAGCGUGAUCGC 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 83 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: 420 n_atoms_counter: 420 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 83.000000 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/ThermoSmart-a3b28f67/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ThermoSmart-a3b28f67/inputs/seq.fa: 1 curr_seq: _UUUCUCAGGCCGCGAGGGAGGCCCGUGAUGAUGAUGGCCAAGGCAGUGGGCAUUGACCUGGGCACCACCAACAGCGUGAUCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUCUCAGGCCGCGAGGGAGGCCCGUGAUGAUGAUGGCCAAGGCAGUGGGCAUUGACCUGGGCACCACCAACAGCGUGAUCGC 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 83 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: 420 n_atoms_counter: 420 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 83.000000 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/ThermoSmart-a3b28f67/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ThermoSmart-a3b28f67/inputs/seq.fa: 1 curr_seq: _UUUCUCAGGCCGCGAGGGAGGCCCGUGAUGAUGAUGGCCAAGGCAGUGGGCAUUGACCUGGGCACCACCAACAGCGUGAUCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUCUCAGGCCGCGAGGGAGGCCCGUGAUGAUGAUGGCCAAGGCAGUGGGCAUUGACCUGGGCACCACCAACAGCGUGAUCGC 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 83 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: 420 n_atoms_counter: 420 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 83.000000 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/ThermoSmart-a3b28f67/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ThermoSmart-a3b28f67/inputs/seq.fa: 1 curr_seq: _UUUCUCAGGCCGCGAGGGAGGCCCGUGAUGAUGAUGGCCAAGGCAGUGGGCAUUGACCUGGGCACCACCAACAGCGUGAUCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUCUCAGGCCGCGAGGGAGGCCCGUGAUGAUGAUGGCCAAGGCAGUGGGCAUUGACCUGGGCACCACCAACAGCGUGAUCGC 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 83 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: 420 n_atoms_counter: 420 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 83.000000 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/ThermoSmart-a3b28f67/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ThermoSmart-a3b28f67/inputs/seq.fa: 1 curr_seq: _UUUCUCAGGCCGCGAGGGAGGCCCGUGAUGAUGAUGGCCAAGGCAGUGGGCAUUGACCUGGGCACCACCAACAGCGUGAUCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUCUCAGGCCGCGAGGGAGGCCCGUGAUGAUGAUGGCCAAGGCAGUGGGCAUUGACCUGGGCACCACCAACAGCGUGAUCGC 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 83 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: 420 n_atoms_counter: 420 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 83.000000 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/ThermoSmart-a3b28f67/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ThermoSmart-a3b28f67/inputs/seq.fa: 1 curr_seq: _UUUCUCAGGCCGCGAGGGAGGCCCGUGAUGAUGAUGGCCAAGGCAGUGGGCAUUGACCUGGGCACCACCAACAGCGUGAUCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUCUCAGGCCGCGAGGGAGGCCCGUGAUGAUGAUGGCCAAGGCAGUGGGCAUUGACCUGGGCACCACCAACAGCGUGAUCGC 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 83 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: 420 n_atoms_counter: 420 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 83.000000 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/ThermoSmart-a3b28f67/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ThermoSmart-a3b28f67/inputs/seq.fa: 1 curr_seq: _UUUCUCAGGCCGCGAGGGAGGCCCGUGAUGAUGAUGGCCAAGGCAGUGGGCAUUGACCUGGGCACCACCAACAGCGUGAUCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUCUCAGGCCGCGAGGGAGGCCCGUGAUGAUGAUGGCCAAGGCAGUGGGCAUUGACCUGGGCACCACCAACAGCGUGAUCGC 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 83 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: 420 n_atoms_counter: 420 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 83.000000 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/ThermoSmart-a3b28f67/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ThermoSmart-a3b28f67/inputs/seq.fa: 1 curr_seq: _UUUCUCAGGCCGCGAGGGAGGCCCGUGAUGAUGAUGGCCAAGGCAGUGGGCAUUGACCUGGGCACCACCAACAGCGUGAUCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUCUCAGGCCGCGAGGGAGGCCCGUGAUGAUGAUGGCCAAGGCAGUGGGCAUUGACCUGGGCACCACCAACAGCGUGAUCGC 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 83 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: 420 n_atoms_counter: 420 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 83.000000 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/ThermoSmart-a3b28f67/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ThermoSmart-a3b28f67/inputs/seq.fa: 1 curr_seq: _UUUCUCAGGCCGCGAGGGAGGCCCGUGAUGAUGAUGGCCAAGGCAGUGGGCAUUGACCUGGGCACCACCAACAGCGUGAUCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUCUCAGGCCGCGAGGGAGGCCCGUGAUGAUGAUGGCCAAGGCAGUGGGCAUUGACCUGGGCACCACCAACAGCGUGAUCGC 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 83 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: 420 n_atoms_counter: 420 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 83.000000 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/ThermoSmart-a3b28f67/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ThermoSmart-a3b28f67/inputs/seq.fa: 1 curr_seq: _UUUCUCAGGCCGCGAGGGAGGCCCGUGAUGAUGAUGGCCAAGGCAGUGGGCAUUGACCUGGGCACCACCAACAGCGUGAUCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUCUCAGGCCGCGAGGGAGGCCCGUGAUGAUGAUGGCCAAGGCAGUGGGCAUUGACCUGGGCACCACCAACAGCGUGAUCGC 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 83 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: 420 n_atoms_counter: 420 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 83.000000 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: -332.774712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.774712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.774712 (E_RNA) where: Base-Base interactions energy: -9.458 where: short stacking energy: -9.458 Base-Backbone interact. energy: -0.000 local terms energy: -323.316159 where: bonds (distance) C4'-P energy: -80.641 bonds (distance) P-C4' energy: -75.151 flat angles C4'-P-C4' energy: -60.941 flat angles P-C4'-P energy: -69.710 tors. eta vs tors. theta energy: -36.874 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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -332.774712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.774712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.774712 (E_RNA) where: Base-Base interactions energy: -9.458 where: short stacking energy: -9.458 Base-Backbone interact. energy: -0.000 local terms energy: -323.316159 where: bonds (distance) C4'-P energy: -80.641 bonds (distance) P-C4' energy: -75.151 flat angles C4'-P-C4' energy: -60.941 flat angles P-C4'-P energy: -69.710 tors. eta vs tors. theta energy: -36.874 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -332.774712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.774712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.774712 (E_RNA) where: Base-Base interactions energy: -9.458 where: short stacking energy: -9.458 Base-Backbone interact. energy: -0.000 local terms energy: -323.316159 where: bonds (distance) C4'-P energy: -80.641 bonds (distance) P-C4' energy: -75.151 flat angles C4'-P-C4' energy: -60.941 flat angles P-C4'-P energy: -69.710 tors. eta vs tors. theta energy: -36.874 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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -332.774712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.774712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.774712 (E_RNA) where: Base-Base interactions energy: -9.458 where: short stacking energy: -9.458 Base-Backbone interact. energy: -0.000 local terms energy: -323.316159 where: bonds (distance) C4'-P energy: -80.641 bonds (distance) P-C4' energy: -75.151 flat angles C4'-P-C4' energy: -60.941 flat angles P-C4'-P energy: -69.710 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -332.774712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.774712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.774712 (E_RNA) where: Base-Base interactions energy: -9.458 where: short stacking energy: -9.458 Base-Backbone interact. energy: -0.000 local terms energy: -323.316159 where: bonds (distance) C4'-P energy: -80.641 bonds (distance) P-C4' energy: -75.151 flat angles C4'-P-C4' energy: -60.941 flat angles P-C4'-P energy: -69.710 tors. eta vs tors. theta energy: -36.874 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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -332.774712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.774712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.774712 (E_RNA) where: Base-Base interactions energy: -9.458 where: short stacking energy: -9.458 Base-Backbone interact. energy: -0.000 local terms energy: -323.316159 where: bonds (distance) C4'-P energy: -80.641 bonds (distance) P-C4' energy: -75.151 flat angles C4'-P-C4' energy: -60.941 flat angles P-C4'-P energy: -69.710 tors. eta vs tors. theta energy: -36.874 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -332.774712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.774712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.774712 (E_RNA) where: Base-Base interactions energy: -9.458 where: short stacking energy: -9.458 Base-Backbone interact. energy: -0.000 local terms energy: -323.316159 where: bonds (distance) C4'-P energy: -80.641 bonds (distance) P-C4' energy: -75.151 flat angles C4'-P-C4' energy: -60.941 flat angles P-C4'-P energy: -69.710 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -332.774712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.774712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.774712 (E_RNA) where: Base-Base interactions energy: -9.458 where: short stacking energy: -9.458 Base-Backbone interact. energy: -0.000 local terms energy: -323.316159 where: bonds (distance) C4'-P energy: -80.641 bonds (distance) P-C4' energy: -75.151 flat angles C4'-P-C4' energy: -60.941 flat angles P-C4'-P energy: -69.710 tors. eta vs tors. theta energy: -36.874 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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -332.774712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.774712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.774712 (E_RNA) where: Base-Base interactions energy: -9.458 where: short stacking energy: -9.458 Base-Backbone interact. energy: -0.000 local terms energy: -323.316159 where: bonds (distance) C4'-P energy: -80.641 bonds (distance) P-C4' energy: -75.151 flat angles C4'-P-C4' energy: -60.941 flat angles P-C4'-P energy: -69.710 tors. eta vs tors. theta energy: -36.874 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -332.774712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.774712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.774712 (E_RNA) where: Base-Base interactions energy: -9.458 where: short stacking energy: -9.458 Base-Backbone interact. energy: -0.000 local terms energy: -323.316159 where: bonds (distance) C4'-P energy: -80.641 bonds (distance) P-C4' energy: -75.151 flat angles C4'-P-C4' energy: -60.941 flat angles P-C4'-P energy: -69.710 tors. eta vs tors. theta energy: -36.874 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -479.189277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.189277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.189277 (E_RNA) where: Base-Base interactions energy: -218.632 where: short stacking energy: -218.181 Base-Backbone interact. energy: 0.008 local terms energy: -260.565462 where: bonds (distance) C4'-P energy: -50.171 bonds (distance) P-C4' energy: -58.402 flat angles C4'-P-C4' energy: -52.111 flat angles P-C4'-P energy: -39.024 tors. eta vs tors. theta energy: -60.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -440.091085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.091085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.091085 (E_RNA) where: Base-Base interactions energy: -195.657 where: short stacking energy: -195.472 Base-Backbone interact. energy: 0.458 local terms energy: -244.892846 where: bonds (distance) C4'-P energy: -48.565 bonds (distance) P-C4' energy: -59.588 flat angles C4'-P-C4' energy: -57.738 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -45.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -466.961949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.961949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.961949 (E_RNA) where: Base-Base interactions energy: -234.987 where: short stacking energy: -164.020 Base-Backbone interact. energy: 0.547 local terms energy: -232.521103 where: bonds (distance) C4'-P energy: -51.302 bonds (distance) P-C4' energy: -56.040 flat angles C4'-P-C4' energy: -59.132 flat angles P-C4'-P energy: -34.674 tors. eta vs tors. theta energy: -31.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -403.620277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.620277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.620277 (E_RNA) where: Base-Base interactions energy: -164.156 where: short stacking energy: -164.156 Base-Backbone interact. energy: -0.032 local terms energy: -239.432321 where: bonds (distance) C4'-P energy: -55.180 bonds (distance) P-C4' energy: -58.432 flat angles C4'-P-C4' energy: -50.539 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -44.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -341.715948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.715948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.715948 (E_RNA) where: Base-Base interactions energy: -132.975 where: short stacking energy: -132.975 Base-Backbone interact. energy: -0.076 local terms energy: -208.665437 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -53.607 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -44.565 tors. eta vs tors. theta energy: -23.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -337.603897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.603897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.603897 (E_RNA) where: Base-Base interactions energy: -142.077 where: short stacking energy: -134.883 Base-Backbone interact. energy: -0.490 local terms energy: -195.037116 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -49.594 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -30.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -334.042018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.042018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.042018 (E_RNA) where: Base-Base interactions energy: -22.986 where: short stacking energy: -22.986 Base-Backbone interact. energy: -0.000 local terms energy: -311.056086 where: bonds (distance) C4'-P energy: -77.632 bonds (distance) P-C4' energy: -68.319 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.574 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -333.953887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.953887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.953887 (E_RNA) where: Base-Base interactions energy: -22.980 where: short stacking energy: -22.980 Base-Backbone interact. energy: -0.000 local terms energy: -310.973788 where: bonds (distance) C4'-P energy: -77.632 bonds (distance) P-C4' energy: -68.319 flat angles C4'-P-C4' energy: -60.187 flat angles P-C4'-P energy: -68.574 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -333.704721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.704721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.704721 (E_RNA) where: Base-Base interactions energy: -22.384 where: short stacking energy: -22.384 Base-Backbone interact. energy: -0.000 local terms energy: -311.320975 where: bonds (distance) C4'-P energy: -78.103 bonds (distance) P-C4' energy: -68.273 flat angles C4'-P-C4' energy: -60.151 flat angles P-C4'-P energy: -68.540 tors. eta vs tors. theta energy: -36.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -331.840583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.840583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.840583 (E_RNA) where: Base-Base interactions energy: -29.421 where: short stacking energy: -29.421 Base-Backbone interact. energy: -0.000 local terms energy: -302.419471 where: bonds (distance) C4'-P energy: -68.449 bonds (distance) P-C4' energy: -69.081 flat angles C4'-P-C4' energy: -61.302 flat angles P-C4'-P energy: -66.492 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -506.756130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.756130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.756130 (E_RNA) where: Base-Base interactions energy: -264.174 where: short stacking energy: -175.085 Base-Backbone interact. energy: -1.491 local terms energy: -241.091425 where: bonds (distance) C4'-P energy: -53.792 bonds (distance) P-C4' energy: -57.365 flat angles C4'-P-C4' energy: -57.648 flat angles P-C4'-P energy: -37.486 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -526.729019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.729019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.729019 (E_RNA) where: Base-Base interactions energy: -290.815 where: short stacking energy: -177.508 Base-Backbone interact. energy: -1.842 local terms energy: -234.072100 where: bonds (distance) C4'-P energy: -50.455 bonds (distance) P-C4' energy: -64.770 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -445.147563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.147563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.147563 (E_RNA) where: Base-Base interactions energy: -214.975 where: short stacking energy: -199.698 Base-Backbone interact. energy: -1.204 local terms energy: -228.968112 where: bonds (distance) C4'-P energy: -49.642 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -51.513 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -45.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -391.862494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.862494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.862494 (E_RNA) where: Base-Base interactions energy: -192.425 where: short stacking energy: -162.225 Base-Backbone interact. energy: 0.210 local terms energy: -199.647713 where: bonds (distance) C4'-P energy: -47.775 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -45.996 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -30.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -379.745248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.745248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.745248 (E_RNA) where: Base-Base interactions energy: -175.288 where: short stacking energy: -115.419 Base-Backbone interact. energy: -2.312 local terms energy: -202.145359 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -50.959 flat angles C4'-P-C4' energy: -50.695 flat angles P-C4'-P energy: -40.494 tors. eta vs tors. theta energy: -19.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -309.305769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.305769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.305769 (E_RNA) where: Base-Base interactions energy: -113.447 where: short stacking energy: -112.403 Base-Backbone interact. energy: -0.702 local terms energy: -195.156484 where: bonds (distance) C4'-P energy: -56.343 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -45.832 flat angles P-C4'-P energy: -35.855 tors. eta vs tors. theta energy: -14.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -330.351594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.351594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.351594 (E_RNA) where: Base-Base interactions energy: -150.268 where: short stacking energy: -93.165 Base-Backbone interact. energy: -0.772 local terms energy: -179.311775 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -54.957 flat angles C4'-P-C4' energy: -45.128 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -6.013 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: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -385.563088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.563088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.563088 (E_RNA) where: Base-Base interactions energy: -222.778 where: short stacking energy: -105.753 Base-Backbone interact. energy: -1.021 local terms energy: -161.764522 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -14.037 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: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -244.973437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.973437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.973437 (E_RNA) where: Base-Base interactions energy: -78.993 where: short stacking energy: -66.161 Base-Backbone interact. energy: -1.035 local terms energy: -164.945043 where: bonds (distance) C4'-P energy: -45.788 bonds (distance) P-C4' energy: -49.792 flat angles C4'-P-C4' energy: -56.408 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: 12.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -246.946439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.946439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.946439 (E_RNA) where: Base-Base interactions energy: -95.702 where: short stacking energy: -85.766 Base-Backbone interact. energy: 1.964 local terms energy: -153.208465 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -55.439 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: 2.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -586.170436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.170436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.170436 (E_RNA) where: Base-Base interactions energy: -334.593 where: short stacking energy: -202.352 Base-Backbone interact. energy: 0.938 local terms energy: -252.514949 where: bonds (distance) C4'-P energy: -52.786 bonds (distance) P-C4' energy: -57.103 flat angles C4'-P-C4' energy: -61.478 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -44.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -552.334727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.334727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.334727 (E_RNA) where: Base-Base interactions energy: -326.883 where: short stacking energy: -189.486 Base-Backbone interact. energy: -1.946 local terms energy: -223.505857 where: bonds (distance) C4'-P energy: -46.633 bonds (distance) P-C4' energy: -54.128 flat angles C4'-P-C4' energy: -54.074 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -40.139 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: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -527.580409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.580409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.580409 (E_RNA) where: Base-Base interactions energy: -302.745 where: short stacking energy: -173.313 Base-Backbone interact. energy: 0.080 local terms energy: -224.915097 where: bonds (distance) C4'-P energy: -57.457 bonds (distance) P-C4' energy: -50.448 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -41.503 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: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -425.919030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.919030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.919030 (E_RNA) where: Base-Base interactions energy: -216.990 where: short stacking energy: -138.495 Base-Backbone interact. energy: -1.320 local terms energy: -207.608687 where: bonds (distance) C4'-P energy: -53.713 bonds (distance) P-C4' energy: -50.991 flat angles C4'-P-C4' energy: -50.093 flat angles P-C4'-P energy: -37.456 tors. eta vs tors. theta energy: -15.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -399.587504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.587504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.587504 (E_RNA) where: Base-Base interactions energy: -173.727 where: short stacking energy: -135.260 Base-Backbone interact. energy: 1.760 local terms energy: -227.619898 where: bonds (distance) C4'-P energy: -52.751 bonds (distance) P-C4' energy: -56.395 flat angles C4'-P-C4' energy: -55.937 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -26.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -347.736167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.736167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.736167 (E_RNA) where: Base-Base interactions energy: -153.024 where: short stacking energy: -142.052 Base-Backbone interact. energy: -1.063 local terms energy: -193.648502 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -49.101 flat angles C4'-P-C4' energy: -52.781 flat angles P-C4'-P energy: -36.085 tors. eta vs tors. theta energy: -17.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -366.704477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.704477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.704477 (E_RNA) where: Base-Base interactions energy: -204.401 where: short stacking energy: -122.936 Base-Backbone interact. energy: -2.069 local terms energy: -160.234965 where: bonds (distance) C4'-P energy: -36.591 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -46.756 flat angles P-C4'-P energy: -23.383 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: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -314.286446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.286446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.286446 (E_RNA) where: Base-Base interactions energy: -166.026 where: short stacking energy: -88.496 Base-Backbone interact. energy: -1.414 local terms energy: -146.846541 where: bonds (distance) C4'-P energy: -47.353 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: 2.943 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: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -254.519372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.519372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.519372 (E_RNA) where: Base-Base interactions energy: -91.878 where: short stacking energy: -68.973 Base-Backbone interact. energy: 0.211 local terms energy: -162.852246 where: bonds (distance) C4'-P energy: -53.364 bonds (distance) P-C4' energy: -50.636 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: 11.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -273.473620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.473620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.473620 (E_RNA) where: Base-Base interactions energy: -134.306 where: short stacking energy: -77.590 Base-Backbone interact. energy: -0.341 local terms energy: -138.826498 where: bonds (distance) C4'-P energy: -49.107 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: 4.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -625.737576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.737576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.737576 (E_RNA) where: Base-Base interactions energy: -365.757 where: short stacking energy: -184.466 Base-Backbone interact. energy: -2.083 local terms energy: -257.897555 where: bonds (distance) C4'-P energy: -55.998 bonds (distance) P-C4' energy: -63.842 flat angles C4'-P-C4' energy: -55.783 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -52.731 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: 5 Temperature: 0.950000 Total energy: -610.122829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.122829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.122829 (E_RNA) where: Base-Base interactions energy: -365.554 where: short stacking energy: -202.580 Base-Backbone interact. energy: -1.731 local terms energy: -242.838301 where: bonds (distance) C4'-P energy: -50.217 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -56.066 flat angles P-C4'-P energy: -43.284 tors. eta vs tors. theta energy: -45.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -568.380838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.380838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.380838 (E_RNA) where: Base-Base interactions energy: -335.148 where: short stacking energy: -181.110 Base-Backbone interact. energy: -0.745 local terms energy: -232.487825 where: bonds (distance) C4'-P energy: -46.665 bonds (distance) P-C4' energy: -52.468 flat angles C4'-P-C4' energy: -60.283 flat angles P-C4'-P energy: -40.114 tors. eta vs tors. theta energy: -32.958 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: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -497.456265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.456265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.456265 (E_RNA) where: Base-Base interactions energy: -272.512 where: short stacking energy: -171.058 Base-Backbone interact. energy: 1.763 local terms energy: -226.707121 where: bonds (distance) C4'-P energy: -54.196 bonds (distance) P-C4' energy: -57.275 flat angles C4'-P-C4' energy: -51.351 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -507.387199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.387199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.387199 (E_RNA) where: Base-Base interactions energy: -303.310 where: short stacking energy: -124.007 Base-Backbone interact. energy: -1.163 local terms energy: -202.914248 where: bonds (distance) C4'-P energy: -53.828 bonds (distance) P-C4' energy: -53.951 flat angles C4'-P-C4' energy: -48.367 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -19.059 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: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -458.478781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.478781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.478781 (E_RNA) where: Base-Base interactions energy: -276.501 where: short stacking energy: -141.624 Base-Backbone interact. energy: -0.417 local terms energy: -181.560697 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -50.256 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -17.442 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: 5 Temperature: 1.200000 Total energy: -371.422014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.422014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.422014 (E_RNA) where: Base-Base interactions energy: -187.248 where: short stacking energy: -144.829 Base-Backbone interact. energy: 0.892 local terms energy: -185.066205 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -24.886 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: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -300.389532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.389532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.389532 (E_RNA) where: Base-Base interactions energy: -125.379 where: short stacking energy: -98.640 Base-Backbone interact. energy: -1.297 local terms energy: -173.713501 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -49.880 flat angles C4'-P-C4' energy: -43.808 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -12.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -262.442322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.442322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.442322 (E_RNA) where: Base-Base interactions energy: -99.238 where: short stacking energy: -87.537 Base-Backbone interact. energy: -0.752 local terms energy: -162.452243 where: bonds (distance) C4'-P energy: -49.255 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -45.663 flat angles P-C4'-P energy: -20.796 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: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -286.949012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.949012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.949012 (E_RNA) where: Base-Base interactions energy: -138.269 where: short stacking energy: -79.147 Base-Backbone interact. energy: -2.411 local terms energy: -146.268955 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -36.752 flat angles C4'-P-C4' energy: -38.035 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -9.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -627.935316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.935316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.935316 (E_RNA) where: Base-Base interactions energy: -384.211 where: short stacking energy: -205.693 Base-Backbone interact. energy: -0.620 local terms energy: -243.104257 where: bonds (distance) C4'-P energy: -49.219 bonds (distance) P-C4' energy: -62.363 flat angles C4'-P-C4' energy: -52.253 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -47.291 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: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -622.575573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.575573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.575573 (E_RNA) where: Base-Base interactions energy: -371.627 where: short stacking energy: -194.890 Base-Backbone interact. energy: 2.065 local terms energy: -253.013528 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -56.073 flat angles C4'-P-C4' energy: -58.076 flat angles P-C4'-P energy: -40.147 tors. eta vs tors. theta energy: -53.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -625.435733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.435733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.435733 (E_RNA) where: Base-Base interactions energy: -415.862 where: short stacking energy: -187.574 Base-Backbone interact. energy: -0.606 local terms energy: -208.967555 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -49.170 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -494.610655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.610655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.610655 (E_RNA) where: Base-Base interactions energy: -270.189 where: short stacking energy: -157.465 Base-Backbone interact. energy: -1.206 local terms energy: -223.216243 where: bonds (distance) C4'-P energy: -42.418 bonds (distance) P-C4' energy: -50.270 flat angles C4'-P-C4' energy: -55.050 flat angles P-C4'-P energy: -40.920 tors. eta vs tors. theta energy: -34.559 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: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -552.539538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.539538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.539538 (E_RNA) where: Base-Base interactions energy: -356.004 where: short stacking energy: -130.340 Base-Backbone interact. energy: 0.430 local terms energy: -196.965660 where: bonds (distance) C4'-P energy: -50.142 bonds (distance) P-C4' energy: -50.385 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -38.816 tors. eta vs tors. theta energy: -21.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -445.095237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.095237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.095237 (E_RNA) where: Base-Base interactions energy: -258.847 where: short stacking energy: -128.820 Base-Backbone interact. energy: -0.529 local terms energy: -185.719210 where: bonds (distance) C4'-P energy: -49.038 bonds (distance) P-C4' energy: -51.898 flat angles C4'-P-C4' energy: -49.701 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -9.341 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: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -339.666768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.666768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.666768 (E_RNA) where: Base-Base interactions energy: -164.830 where: short stacking energy: -113.332 Base-Backbone interact. energy: 0.683 local terms energy: -175.520040 where: bonds (distance) C4'-P energy: -46.526 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -47.946 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -8.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -261.994211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.994211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.994211 (E_RNA) where: Base-Base interactions energy: -96.734 where: short stacking energy: -89.947 Base-Backbone interact. energy: 0.287 local terms energy: -165.546493 where: bonds (distance) C4'-P energy: -40.679 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -24.831 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: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -294.607259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.607259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.607259 (E_RNA) where: Base-Base interactions energy: -139.442 where: short stacking energy: -70.568 Base-Backbone interact. energy: 0.237 local terms energy: -155.401481 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -53.230 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: 4.978 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: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -253.781759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.781759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.781759 (E_RNA) where: Base-Base interactions energy: -91.121 where: short stacking energy: -70.621 Base-Backbone interact. energy: -1.146 local terms energy: -161.514788 where: bonds (distance) C4'-P energy: -47.982 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -1.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -625.699741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.699741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.699741 (E_RNA) where: Base-Base interactions energy: -365.637 where: short stacking energy: -215.011 Base-Backbone interact. energy: -3.587 local terms energy: -256.475220 where: bonds (distance) C4'-P energy: -56.047 bonds (distance) P-C4' energy: -52.247 flat angles C4'-P-C4' energy: -56.236 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -57.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -666.595970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.595970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.595970 (E_RNA) where: Base-Base interactions energy: -409.651 where: short stacking energy: -213.913 Base-Backbone interact. energy: -1.649 local terms energy: -255.295681 where: bonds (distance) C4'-P energy: -51.539 bonds (distance) P-C4' energy: -56.394 flat angles C4'-P-C4' energy: -58.792 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -54.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -614.211654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.211654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.211654 (E_RNA) where: Base-Base interactions energy: -395.319 where: short stacking energy: -187.387 Base-Backbone interact. energy: -0.568 local terms energy: -218.324108 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -54.134 flat angles C4'-P-C4' energy: -51.299 flat angles P-C4'-P energy: -37.620 tors. eta vs tors. theta energy: -31.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -601.651751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.651751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.651751 (E_RNA) where: Base-Base interactions energy: -382.898 where: short stacking energy: -177.603 Base-Backbone interact. energy: 1.724 local terms energy: -220.477287 where: bonds (distance) C4'-P energy: -52.128 bonds (distance) P-C4' energy: -55.423 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -41.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -484.496900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.496900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.496900 (E_RNA) where: Base-Base interactions energy: -262.777 where: short stacking energy: -150.426 Base-Backbone interact. energy: 0.728 local terms energy: -222.447269 where: bonds (distance) C4'-P energy: -54.416 bonds (distance) P-C4' energy: -48.657 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -443.429147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.429147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.429147 (E_RNA) where: Base-Base interactions energy: -268.759 where: short stacking energy: -138.441 Base-Backbone interact. energy: -2.521 local terms energy: -172.149283 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -51.680 flat angles C4'-P-C4' energy: -41.508 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -18.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -315.329608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.329608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.329608 (E_RNA) where: Base-Base interactions energy: -142.305 where: short stacking energy: -104.494 Base-Backbone interact. energy: -0.187 local terms energy: -172.838023 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -52.070 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -9.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -334.773698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.773698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.773698 (E_RNA) where: Base-Base interactions energy: -169.431 where: short stacking energy: -104.345 Base-Backbone interact. energy: -1.738 local terms energy: -163.605023 where: bonds (distance) C4'-P energy: -44.248 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -43.321 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -3.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -336.982329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.982329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.982329 (E_RNA) where: Base-Base interactions energy: -158.722 where: short stacking energy: -87.341 Base-Backbone interact. energy: 1.127 local terms energy: -179.387021 where: bonds (distance) C4'-P energy: -46.212 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -54.110 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -4.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -257.494150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.494150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.494150 (E_RNA) where: Base-Base interactions energy: -108.411 where: short stacking energy: -83.613 Base-Backbone interact. energy: -0.874 local terms energy: -148.209330 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -46.558 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -18.703 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: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -713.352413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.352413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.352413 (E_RNA) where: Base-Base interactions energy: -470.682 where: short stacking energy: -231.313 Base-Backbone interact. energy: -0.279 local terms energy: -242.391503 where: bonds (distance) C4'-P energy: -48.514 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -61.977 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -59.459 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: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -591.132084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.132084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.132084 (E_RNA) where: Base-Base interactions energy: -345.996 where: short stacking energy: -175.385 Base-Backbone interact. energy: -0.848 local terms energy: -244.288153 where: bonds (distance) C4'-P energy: -51.424 bonds (distance) P-C4' energy: -52.521 flat angles C4'-P-C4' energy: -59.876 flat angles P-C4'-P energy: -39.124 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -679.927842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.927842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.927842 (E_RNA) where: Base-Base interactions energy: -454.729 where: short stacking energy: -185.125 Base-Backbone interact. energy: -1.593 local terms energy: -223.605689 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -57.885 flat angles C4'-P-C4' energy: -47.669 flat angles P-C4'-P energy: -42.016 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -643.267107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.267107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.267107 (E_RNA) where: Base-Base interactions energy: -422.973 where: short stacking energy: -192.282 Base-Backbone interact. energy: 0.451 local terms energy: -220.744782 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -52.486 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -46.332 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: 8 Temperature: 1.100000 Total energy: -561.287135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.287135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.287135 (E_RNA) where: Base-Base interactions energy: -363.502 where: short stacking energy: -173.484 Base-Backbone interact. energy: 0.540 local terms energy: -198.325596 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -55.741 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -28.110 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: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -424.623216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.623216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.623216 (E_RNA) where: Base-Base interactions energy: -223.116 where: short stacking energy: -122.967 Base-Backbone interact. energy: 1.188 local terms energy: -202.695273 where: bonds (distance) C4'-P energy: -49.826 bonds (distance) P-C4' energy: -56.537 flat angles C4'-P-C4' energy: -40.340 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -20.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -352.059859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.059859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.059859 (E_RNA) where: Base-Base interactions energy: -161.913 where: short stacking energy: -110.907 Base-Backbone interact. energy: -0.720 local terms energy: -189.426937 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -56.496 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -33.572 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: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -331.769847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.769847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.769847 (E_RNA) where: Base-Base interactions energy: -149.829 where: short stacking energy: -78.649 Base-Backbone interact. energy: -0.244 local terms energy: -181.697287 where: bonds (distance) C4'-P energy: -57.974 bonds (distance) P-C4' energy: -49.131 flat angles C4'-P-C4' energy: -40.461 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -1.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -277.984686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.984686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.984686 (E_RNA) where: Base-Base interactions energy: -117.095 where: short stacking energy: -74.432 Base-Backbone interact. energy: 2.122 local terms energy: -163.011571 where: bonds (distance) C4'-P energy: -51.017 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: 3.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -354.417797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.417797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.417797 (E_RNA) where: Base-Base interactions energy: -201.917 where: short stacking energy: -86.484 Base-Backbone interact. energy: -0.205 local terms energy: -152.296487 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -55.029 flat angles C4'-P-C4' energy: -38.252 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -0.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -755.119058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.119058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.119058 (E_RNA) where: Base-Base interactions energy: -506.335 where: short stacking energy: -231.151 Base-Backbone interact. energy: -0.174 local terms energy: -248.609801 where: bonds (distance) C4'-P energy: -51.614 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -55.547 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: -56.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -743.953296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.953296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.953296 (E_RNA) where: Base-Base interactions energy: -485.188 where: short stacking energy: -219.694 Base-Backbone interact. energy: -0.710 local terms energy: -258.055260 where: bonds (distance) C4'-P energy: -51.975 bonds (distance) P-C4' energy: -54.824 flat angles C4'-P-C4' energy: -56.871 flat angles P-C4'-P energy: -43.678 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -578.580845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.580845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.580845 (E_RNA) where: Base-Base interactions energy: -355.154 where: short stacking energy: -164.322 Base-Backbone interact. energy: -1.087 local terms energy: -222.339681 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -52.867 flat angles C4'-P-C4' energy: -50.872 flat angles P-C4'-P energy: -44.452 tors. eta vs tors. theta energy: -32.359 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: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -647.379861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.379861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.379861 (E_RNA) where: Base-Base interactions energy: -408.563 where: short stacking energy: -191.388 Base-Backbone interact. energy: -2.065 local terms energy: -236.752024 where: bonds (distance) C4'-P energy: -56.102 bonds (distance) P-C4' energy: -46.502 flat angles C4'-P-C4' energy: -53.186 flat angles P-C4'-P energy: -41.725 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -611.569044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.569044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.569044 (E_RNA) where: Base-Base interactions energy: -394.273 where: short stacking energy: -188.814 Base-Backbone interact. energy: -1.013 local terms energy: -216.282229 where: bonds (distance) C4'-P energy: -50.519 bonds (distance) P-C4' energy: -51.471 flat angles C4'-P-C4' energy: -51.562 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -34.722 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: 9 Temperature: 1.150000 Total energy: -450.260931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.260931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.260931 (E_RNA) where: Base-Base interactions energy: -252.370 where: short stacking energy: -142.460 Base-Backbone interact. energy: -3.122 local terms energy: -194.769748 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -56.710 flat angles C4'-P-C4' energy: -41.907 flat angles P-C4'-P energy: -30.158 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: 7, replica: 10 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -352.930451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.930451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.930451 (E_RNA) where: Base-Base interactions energy: -170.536 where: short stacking energy: -110.880 Base-Backbone interact. energy: 1.692 local terms energy: -184.086487 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -52.853 flat angles C4'-P-C4' energy: -52.199 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -15.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -413.852076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.852076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.852076 (E_RNA) where: Base-Base interactions energy: -232.605 where: short stacking energy: -118.293 Base-Backbone interact. energy: 1.304 local terms energy: -182.551285 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -52.168 flat angles C4'-P-C4' energy: -46.277 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -14.454 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: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -252.732489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.732489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.732489 (E_RNA) where: Base-Base interactions energy: -78.978 where: short stacking energy: -64.431 Base-Backbone interact. energy: 1.184 local terms energy: -174.938870 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -53.841 flat angles C4'-P-C4' energy: -41.204 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -3.421 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: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -395.849881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.849881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.849881 (E_RNA) where: Base-Base interactions energy: -223.161 where: short stacking energy: -116.021 Base-Backbone interact. energy: -0.929 local terms energy: -171.759852 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -56.789 flat angles C4'-P-C4' energy: -48.818 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -10.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -760.331731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.331731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.331731 (E_RNA) where: Base-Base interactions energy: -500.841 where: short stacking energy: -240.057 Base-Backbone interact. energy: -1.762 local terms energy: -257.729009 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -54.364 flat angles C4'-P-C4' energy: -57.606 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -60.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -763.235559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.235559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.235559 (E_RNA) where: Base-Base interactions energy: -513.258 where: short stacking energy: -230.652 Base-Backbone interact. energy: -4.604 local terms energy: -245.374370 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -57.610 flat angles C4'-P-C4' energy: -55.263 flat angles P-C4'-P energy: -34.335 tors. eta vs tors. theta energy: -57.905 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: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -639.273191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.273191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.273191 (E_RNA) where: Base-Base interactions energy: -428.537 where: short stacking energy: -207.702 Base-Backbone interact. energy: -1.138 local terms energy: -209.597547 where: bonds (distance) C4'-P energy: -52.441 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -47.520 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -35.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -528.115783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.115783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.115783 (E_RNA) where: Base-Base interactions energy: -293.226 where: short stacking energy: -184.095 Base-Backbone interact. energy: -1.579 local terms energy: -233.310268 where: bonds (distance) C4'-P energy: -48.441 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -52.644 flat angles P-C4'-P energy: -40.288 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -626.143711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.143711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.143711 (E_RNA) where: Base-Base interactions energy: -405.782 where: short stacking energy: -175.211 Base-Backbone interact. energy: -0.732 local terms energy: -219.629898 where: bonds (distance) C4'-P energy: -56.534 bonds (distance) P-C4' energy: -40.279 flat angles C4'-P-C4' energy: -53.361 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -43.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -586.741294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.741294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.741294 (E_RNA) where: Base-Base interactions energy: -367.863 where: short stacking energy: -178.883 Base-Backbone interact. energy: -1.667 local terms energy: -217.212001 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -59.053 flat angles C4'-P-C4' energy: -48.242 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -429.711045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.711045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.711045 (E_RNA) where: Base-Base interactions energy: -223.788 where: short stacking energy: -131.993 Base-Backbone interact. energy: 2.243 local terms energy: -208.166485 where: bonds (distance) C4'-P energy: -52.526 bonds (distance) P-C4' energy: -50.284 flat angles C4'-P-C4' energy: -48.758 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -22.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -410.665571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.665571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.665571 (E_RNA) where: Base-Base interactions energy: -232.282 where: short stacking energy: -109.533 Base-Backbone interact. energy: -0.119 local terms energy: -178.264085 where: bonds (distance) C4'-P energy: -56.397 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -44.879 flat angles P-C4'-P energy: -27.136 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: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -439.456808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.456808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.456808 (E_RNA) where: Base-Base interactions energy: -275.851 where: short stacking energy: -139.235 Base-Backbone interact. energy: -2.319 local terms energy: -161.286980 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -26.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -242.832955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.832955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.832955 (E_RNA) where: Base-Base interactions energy: -92.880 where: short stacking energy: -73.053 Base-Backbone interact. energy: 2.919 local terms energy: -152.872307 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -41.566 flat angles P-C4'-P energy: -21.945 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: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -745.953001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.953001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.953001 (E_RNA) where: Base-Base interactions energy: -499.704 where: short stacking energy: -234.620 Base-Backbone interact. energy: -1.301 local terms energy: -244.947833 where: bonds (distance) C4'-P energy: -54.087 bonds (distance) P-C4' energy: -53.358 flat angles C4'-P-C4' energy: -49.015 flat angles P-C4'-P energy: -34.437 tors. eta vs tors. theta energy: -54.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -842.557389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.557389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.557389 (E_RNA) where: Base-Base interactions energy: -587.744 where: short stacking energy: -253.633 Base-Backbone interact. energy: -0.544 local terms energy: -254.268486 where: bonds (distance) C4'-P energy: -51.727 bonds (distance) P-C4' energy: -53.584 flat angles C4'-P-C4' energy: -52.205 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -65.180 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: 8 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -679.908861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.908861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.908861 (E_RNA) where: Base-Base interactions energy: -441.425 where: short stacking energy: -193.959 Base-Backbone interact. energy: -1.977 local terms energy: -236.507348 where: bonds (distance) C4'-P energy: -53.417 bonds (distance) P-C4' energy: -50.944 flat angles C4'-P-C4' energy: -56.867 flat angles P-C4'-P energy: -38.796 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -724.427279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.427279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.427279 (E_RNA) where: Base-Base interactions energy: -485.073 where: short stacking energy: -205.472 Base-Backbone interact. energy: -1.414 local terms energy: -237.940253 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -51.246 flat angles C4'-P-C4' energy: -62.702 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -516.650882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.650882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.650882 (E_RNA) where: Base-Base interactions energy: -316.071 where: short stacking energy: -143.475 Base-Backbone interact. energy: -2.606 local terms energy: -197.973701 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -44.575 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -39.916 tors. eta vs tors. theta energy: -25.481 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: 11 Temperature: 1.150000 Total energy: -607.217642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.217642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.217642 (E_RNA) where: Base-Base interactions energy: -394.631 where: short stacking energy: -173.686 Base-Backbone interact. energy: 0.992 local terms energy: -213.579101 where: bonds (distance) C4'-P energy: -53.361 bonds (distance) P-C4' energy: -39.635 flat angles C4'-P-C4' energy: -49.298 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -444.831374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.831374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.831374 (E_RNA) where: Base-Base interactions energy: -267.276 where: short stacking energy: -147.627 Base-Backbone interact. energy: 0.474 local terms energy: -178.028810 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -44.795 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -28.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -490.564869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.564869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.564869 (E_RNA) where: Base-Base interactions energy: -301.858 where: short stacking energy: -143.913 Base-Backbone interact. energy: -1.779 local terms energy: -186.927874 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -49.758 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -27.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -339.529077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.529077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.529077 (E_RNA) where: Base-Base interactions energy: -194.460 where: short stacking energy: -101.498 Base-Backbone interact. energy: 2.517 local terms energy: -147.586063 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -48.113 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: 0.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -267.197271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.197271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.197271 (E_RNA) where: Base-Base interactions energy: -127.886 where: short stacking energy: -85.748 Base-Backbone interact. energy: -0.563 local terms energy: -138.748341 where: bonds (distance) C4'-P energy: -40.371 bonds (distance) P-C4' energy: -49.944 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: 1.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -896.984245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.984245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.984245 (E_RNA) where: Base-Base interactions energy: -606.519 where: short stacking energy: -267.444 Base-Backbone interact. energy: -1.742 local terms energy: -288.723427 where: bonds (distance) C4'-P energy: -45.581 bonds (distance) P-C4' energy: -59.407 flat angles C4'-P-C4' energy: -60.359 flat angles P-C4'-P energy: -42.499 tors. eta vs tors. theta energy: -80.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -718.134102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.134102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.134102 (E_RNA) where: Base-Base interactions energy: -488.117 where: short stacking energy: -235.062 Base-Backbone interact. energy: -1.100 local terms energy: -228.916561 where: bonds (distance) C4'-P energy: -43.176 bonds (distance) P-C4' energy: -52.295 flat angles C4'-P-C4' energy: -49.902 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -58.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -758.995771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.995771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.995771 (E_RNA) where: Base-Base interactions energy: -516.798 where: short stacking energy: -222.133 Base-Backbone interact. energy: 0.148 local terms energy: -242.345754 where: bonds (distance) C4'-P energy: -48.497 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -55.639 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -55.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -647.695860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.695860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.695860 (E_RNA) where: Base-Base interactions energy: -432.420 where: short stacking energy: -214.030 Base-Backbone interact. energy: 0.084 local terms energy: -215.360175 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -57.541 flat angles C4'-P-C4' energy: -48.038 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -38.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -658.978261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.978261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.978261 (E_RNA) where: Base-Base interactions energy: -443.275 where: short stacking energy: -191.695 Base-Backbone interact. energy: -0.078 local terms energy: -215.625313 where: bonds (distance) C4'-P energy: -49.992 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -50.793 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -40.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -481.539582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.539582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.539582 (E_RNA) where: Base-Base interactions energy: -276.550 where: short stacking energy: -148.994 Base-Backbone interact. energy: -0.630 local terms energy: -204.359995 where: bonds (distance) C4'-P energy: -54.090 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -28.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -535.683669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.683669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.683669 (E_RNA) where: Base-Base interactions energy: -329.525 where: short stacking energy: -165.263 Base-Backbone interact. energy: 2.725 local terms energy: -208.883655 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -52.841 flat angles C4'-P-C4' energy: -50.017 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -31.786 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: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -456.895970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.895970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.895970 (E_RNA) where: Base-Base interactions energy: -285.280 where: short stacking energy: -127.207 Base-Backbone interact. energy: -0.067 local terms energy: -171.549238 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -30.325 tors. eta vs tors. theta energy: -10.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -266.619891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.619891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.619891 (E_RNA) where: Base-Base interactions energy: -97.072 where: short stacking energy: -90.513 Base-Backbone interact. energy: -1.627 local terms energy: -167.921311 where: bonds (distance) C4'-P energy: -55.117 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -47.522 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -4.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -262.580164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.580164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.580164 (E_RNA) where: Base-Base interactions energy: -105.628 where: short stacking energy: -70.714 Base-Backbone interact. energy: -1.382 local terms energy: -155.569990 where: bonds (distance) C4'-P energy: -42.820 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -0.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -897.079757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.079757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.079757 (E_RNA) where: Base-Base interactions energy: -614.323 where: short stacking energy: -272.539 Base-Backbone interact. energy: -1.019 local terms energy: -281.737434 where: bonds (distance) C4'-P energy: -51.607 bonds (distance) P-C4' energy: -51.996 flat angles C4'-P-C4' energy: -60.562 flat angles P-C4'-P energy: -39.783 tors. eta vs tors. theta energy: -77.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -792.677867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.677867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.677867 (E_RNA) where: Base-Base interactions energy: -537.018 where: short stacking energy: -231.312 Base-Backbone interact. energy: -0.564 local terms energy: -255.095906 where: bonds (distance) C4'-P energy: -53.613 bonds (distance) P-C4' energy: -51.565 flat angles C4'-P-C4' energy: -52.951 flat angles P-C4'-P energy: -37.357 tors. eta vs tors. theta energy: -59.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -681.746690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.746690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.746690 (E_RNA) where: Base-Base interactions energy: -446.045 where: short stacking energy: -202.593 Base-Backbone interact. energy: 1.321 local terms energy: -237.022916 where: bonds (distance) C4'-P energy: -53.820 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -53.283 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -706.977161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.977161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.977161 (E_RNA) where: Base-Base interactions energy: -471.170 where: short stacking energy: -218.579 Base-Backbone interact. energy: 0.546 local terms energy: -236.353126 where: bonds (distance) C4'-P energy: -50.654 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -52.250 flat angles P-C4'-P energy: -35.783 tors. eta vs tors. theta energy: -53.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -634.659165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.659165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.659165 (E_RNA) where: Base-Base interactions energy: -409.129 where: short stacking energy: -188.923 Base-Backbone interact. energy: -1.495 local terms energy: -224.035234 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -52.537 flat angles C4'-P-C4' energy: -53.000 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -594.287618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.287618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.287618 (E_RNA) where: Base-Base interactions energy: -385.278 where: short stacking energy: -177.689 Base-Backbone interact. energy: -0.906 local terms energy: -208.104153 where: bonds (distance) C4'-P energy: -39.544 bonds (distance) P-C4' energy: -49.889 flat angles C4'-P-C4' energy: -52.236 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -35.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -479.174404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.174404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.174404 (E_RNA) where: Base-Base interactions energy: -282.185 where: short stacking energy: -152.937 Base-Backbone interact. energy: -2.112 local terms energy: -194.877281 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -42.800 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -32.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -474.851457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.851457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.851457 (E_RNA) where: Base-Base interactions energy: -277.725 where: short stacking energy: -120.679 Base-Backbone interact. energy: -0.997 local terms energy: -196.129792 where: bonds (distance) C4'-P energy: -48.928 bonds (distance) P-C4' energy: -51.157 flat angles C4'-P-C4' energy: -42.361 flat angles P-C4'-P energy: -35.166 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: 9, replica: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -251.372833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.372833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.372833 (E_RNA) where: Base-Base interactions energy: -101.440 where: short stacking energy: -84.142 Base-Backbone interact. energy: 0.537 local terms energy: -150.469199 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -40.960 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -2.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -239.657455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.657455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.657455 (E_RNA) where: Base-Base interactions energy: -87.216 where: short stacking energy: -76.629 Base-Backbone interact. energy: -1.992 local terms energy: -150.450214 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -28.174 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: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -897.689167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.689167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.689167 (E_RNA) where: Base-Base interactions energy: -613.909 where: short stacking energy: -275.155 Base-Backbone interact. energy: -1.003 local terms energy: -282.777971 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -57.978 flat angles C4'-P-C4' energy: -60.231 flat angles P-C4'-P energy: -46.316 tors. eta vs tors. theta energy: -72.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -782.697774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.697774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.697774 (E_RNA) where: Base-Base interactions energy: -529.870 where: short stacking energy: -232.656 Base-Backbone interact. energy: -0.329 local terms energy: -252.498618 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -57.542 flat angles C4'-P-C4' energy: -54.739 flat angles P-C4'-P energy: -39.663 tors. eta vs tors. theta energy: -62.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -718.537485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.537485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.537485 (E_RNA) where: Base-Base interactions energy: -481.786 where: short stacking energy: -224.529 Base-Backbone interact. energy: -3.125 local terms energy: -233.626732 where: bonds (distance) C4'-P energy: -46.898 bonds (distance) P-C4' energy: -50.198 flat angles C4'-P-C4' energy: -55.019 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -52.507 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: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -715.021818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.021818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.021818 (E_RNA) where: Base-Base interactions energy: -476.420 where: short stacking energy: -226.439 Base-Backbone interact. energy: -0.921 local terms energy: -237.680071 where: bonds (distance) C4'-P energy: -53.560 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -60.700 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -638.420046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.420046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.420046 (E_RNA) where: Base-Base interactions energy: -412.569 where: short stacking energy: -200.640 Base-Backbone interact. energy: -1.061 local terms energy: -224.789631 where: bonds (distance) C4'-P energy: -53.125 bonds (distance) P-C4' energy: -50.392 flat angles C4'-P-C4' energy: -51.065 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -38.674 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: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -628.473861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.473861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.473861 (E_RNA) where: Base-Base interactions energy: -413.743 where: short stacking energy: -185.503 Base-Backbone interact. energy: 0.153 local terms energy: -214.884102 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -50.456 flat angles C4'-P-C4' energy: -50.025 flat angles P-C4'-P energy: -38.136 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -517.386332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.386332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.386332 (E_RNA) where: Base-Base interactions energy: -319.082 where: short stacking energy: -139.449 Base-Backbone interact. energy: -2.584 local terms energy: -195.719768 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -53.574 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -18.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -468.154775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.154775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.154775 (E_RNA) where: Base-Base interactions energy: -275.109 where: short stacking energy: -130.526 Base-Backbone interact. energy: -2.201 local terms energy: -190.844198 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -49.396 flat angles C4'-P-C4' energy: -48.336 flat angles P-C4'-P energy: -30.779 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: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -279.849392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.849392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.849392 (E_RNA) where: Base-Base interactions energy: -131.696 where: short stacking energy: -91.217 Base-Backbone interact. energy: -0.287 local terms energy: -147.866049 where: bonds (distance) C4'-P energy: -32.397 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: 0.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -236.987404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.987404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.987404 (E_RNA) where: Base-Base interactions energy: -100.375 where: short stacking energy: -73.962 Base-Backbone interact. energy: 0.753 local terms energy: -137.364665 where: bonds (distance) C4'-P energy: -47.846 bonds (distance) P-C4' energy: -41.202 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -13.939 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: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -911.538994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.538994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.538994 (E_RNA) where: Base-Base interactions energy: -627.253 where: short stacking energy: -279.642 Base-Backbone interact. energy: -1.148 local terms energy: -283.138195 where: bonds (distance) C4'-P energy: -49.524 bonds (distance) P-C4' energy: -55.824 flat angles C4'-P-C4' energy: -57.830 flat angles P-C4'-P energy: -43.119 tors. eta vs tors. theta energy: -76.841 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: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -775.440808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.440808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.440808 (E_RNA) where: Base-Base interactions energy: -525.778 where: short stacking energy: -228.103 Base-Backbone interact. energy: -2.189 local terms energy: -247.473450 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -58.889 flat angles C4'-P-C4' energy: -57.039 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -60.425 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: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -686.920012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.920012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.920012 (E_RNA) where: Base-Base interactions energy: -462.063 where: short stacking energy: -223.391 Base-Backbone interact. energy: -2.198 local terms energy: -222.659024 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -51.802 flat angles C4'-P-C4' energy: -48.063 flat angles P-C4'-P energy: -38.905 tors. eta vs tors. theta energy: -44.894 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: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -723.396286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.396286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.396286 (E_RNA) where: Base-Base interactions energy: -480.049 where: short stacking energy: -227.440 Base-Backbone interact. energy: -1.216 local terms energy: -242.131624 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -49.184 flat angles C4'-P-C4' energy: -56.114 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -57.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -642.289793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.289793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.289793 (E_RNA) where: Base-Base interactions energy: -402.905 where: short stacking energy: -190.298 Base-Backbone interact. energy: -1.402 local terms energy: -237.982898 where: bonds (distance) C4'-P energy: -52.276 bonds (distance) P-C4' energy: -52.416 flat angles C4'-P-C4' energy: -56.536 flat angles P-C4'-P energy: -39.217 tors. eta vs tors. theta energy: -37.538 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: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -556.961631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.961631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.961631 (E_RNA) where: Base-Base interactions energy: -370.676 where: short stacking energy: -170.137 Base-Backbone interact. energy: -1.101 local terms energy: -185.184521 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -46.230 flat angles C4'-P-C4' energy: -46.224 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -35.885 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: 15 Temperature: 1.200000 Total energy: -567.409241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.409241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.409241 (E_RNA) where: Base-Base interactions energy: -378.253 where: short stacking energy: -161.247 Base-Backbone interact. energy: -2.523 local terms energy: -186.632847 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -33.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -496.783042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.783042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.783042 (E_RNA) where: Base-Base interactions energy: -322.604 where: short stacking energy: -157.550 Base-Backbone interact. energy: 0.138 local terms energy: -174.316833 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -29.573 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: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -279.296544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.296544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.296544 (E_RNA) where: Base-Base interactions energy: -116.423 where: short stacking energy: -86.397 Base-Backbone interact. energy: 1.166 local terms energy: -164.039416 where: bonds (distance) C4'-P energy: -49.481 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: 0.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -224.977078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.977078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.977078 (E_RNA) where: Base-Base interactions energy: -102.232 where: short stacking energy: -50.513 Base-Backbone interact. energy: -0.329 local terms energy: -122.415819 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -35.123 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: 1.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -896.668413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.668413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.668413 (E_RNA) where: Base-Base interactions energy: -623.280 where: short stacking energy: -281.774 Base-Backbone interact. energy: 1.683 local terms energy: -275.070860 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -51.070 flat angles C4'-P-C4' energy: -58.622 flat angles P-C4'-P energy: -41.845 tors. eta vs tors. theta energy: -77.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -774.222860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.222860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.222860 (E_RNA) where: Base-Base interactions energy: -519.283 where: short stacking energy: -215.777 Base-Backbone interact. energy: -1.334 local terms energy: -253.605403 where: bonds (distance) C4'-P energy: -58.001 bonds (distance) P-C4' energy: -51.774 flat angles C4'-P-C4' energy: -52.300 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -60.681 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: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -779.874387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.874387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.874387 (E_RNA) where: Base-Base interactions energy: -515.187 where: short stacking energy: -241.000 Base-Backbone interact. energy: 0.699 local terms energy: -265.385650 where: bonds (distance) C4'-P energy: -56.499 bonds (distance) P-C4' energy: -48.821 flat angles C4'-P-C4' energy: -61.744 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -68.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -660.292034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.292034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.292034 (E_RNA) where: Base-Base interactions energy: -426.670 where: short stacking energy: -208.803 Base-Backbone interact. energy: -1.108 local terms energy: -232.514514 where: bonds (distance) C4'-P energy: -46.511 bonds (distance) P-C4' energy: -59.194 flat angles C4'-P-C4' energy: -51.632 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -50.576 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: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -623.277394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.277394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.277394 (E_RNA) where: Base-Base interactions energy: -417.204 where: short stacking energy: -186.032 Base-Backbone interact. energy: -2.307 local terms energy: -203.766226 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -55.607 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -30.126 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: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -635.178411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.178411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.178411 (E_RNA) where: Base-Base interactions energy: -420.065 where: short stacking energy: -197.868 Base-Backbone interact. energy: 0.384 local terms energy: -215.496775 where: bonds (distance) C4'-P energy: -48.251 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -53.294 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -41.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -535.849771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.849771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.849771 (E_RNA) where: Base-Base interactions energy: -322.882 where: short stacking energy: -171.227 Base-Backbone interact. energy: -0.144 local terms energy: -212.824353 where: bonds (distance) C4'-P energy: -46.881 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -53.134 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -509.302174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.302174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.302174 (E_RNA) where: Base-Base interactions energy: -332.884 where: short stacking energy: -156.629 Base-Backbone interact. energy: -0.645 local terms energy: -175.772597 where: bonds (distance) C4'-P energy: -48.155 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -9.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -270.661831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.661831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.661831 (E_RNA) where: Base-Base interactions energy: -114.201 where: short stacking energy: -73.934 Base-Backbone interact. energy: 1.397 local terms energy: -157.858321 where: bonds (distance) C4'-P energy: -45.058 bonds (distance) P-C4' energy: -48.375 flat angles C4'-P-C4' energy: -39.004 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: 2.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -247.706573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.706573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.706573 (E_RNA) where: Base-Base interactions energy: -78.785 where: short stacking energy: -65.080 Base-Backbone interact. energy: -0.714 local terms energy: -168.207997 where: bonds (distance) C4'-P energy: -54.567 bonds (distance) P-C4' energy: -55.556 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: 1.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -899.949045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.949045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.949045 (E_RNA) where: Base-Base interactions energy: -617.361 where: short stacking energy: -270.642 Base-Backbone interact. energy: -1.612 local terms energy: -280.975684 where: bonds (distance) C4'-P energy: -51.288 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -60.968 flat angles P-C4'-P energy: -43.439 tors. eta vs tors. theta energy: -76.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -812.761146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.761146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.761146 (E_RNA) where: Base-Base interactions energy: -542.819 where: short stacking energy: -251.873 Base-Backbone interact. energy: -0.749 local terms energy: -269.192634 where: bonds (distance) C4'-P energy: -49.635 bonds (distance) P-C4' energy: -54.079 flat angles C4'-P-C4' energy: -61.925 flat angles P-C4'-P energy: -35.177 tors. eta vs tors. theta energy: -68.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -747.904112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.904112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.904112 (E_RNA) where: Base-Base interactions energy: -516.199 where: short stacking energy: -196.293 Base-Backbone interact. energy: -2.392 local terms energy: -229.312683 where: bonds (distance) C4'-P energy: -49.294 bonds (distance) P-C4' energy: -57.608 flat angles C4'-P-C4' energy: -51.438 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -691.504953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.504953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.504953 (E_RNA) where: Base-Base interactions energy: -476.446 where: short stacking energy: -209.628 Base-Backbone interact. energy: -1.095 local terms energy: -213.964264 where: bonds (distance) C4'-P energy: -48.020 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -52.013 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -42.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -619.936169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.936169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.936169 (E_RNA) where: Base-Base interactions energy: -387.512 where: short stacking energy: -196.578 Base-Backbone interact. energy: -1.499 local terms energy: -230.924803 where: bonds (distance) C4'-P energy: -50.856 bonds (distance) P-C4' energy: -52.336 flat angles C4'-P-C4' energy: -54.848 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -44.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -568.885010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.885010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.885010 (E_RNA) where: Base-Base interactions energy: -376.055 where: short stacking energy: -194.027 Base-Backbone interact. energy: 0.787 local terms energy: -193.617079 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -48.742 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -601.187309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.187309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.187309 (E_RNA) where: Base-Base interactions energy: -393.637 where: short stacking energy: -160.331 Base-Backbone interact. energy: -0.696 local terms energy: -206.854797 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -55.342 flat angles C4'-P-C4' energy: -53.601 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -30.610 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: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -548.546965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.546965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.546965 (E_RNA) where: Base-Base interactions energy: -347.491 where: short stacking energy: -169.772 Base-Backbone interact. energy: -1.171 local terms energy: -199.884973 where: bonds (distance) C4'-P energy: -46.965 bonds (distance) P-C4' energy: -48.129 flat angles C4'-P-C4' energy: -43.537 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -30.910 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: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -261.413918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.413918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.413918 (E_RNA) where: Base-Base interactions energy: -134.866 where: short stacking energy: -75.108 Base-Backbone interact. energy: 2.956 local terms energy: -129.504261 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -55.880 flat angles C4'-P-C4' energy: -41.214 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: 11.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -240.946546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.946546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.946546 (E_RNA) where: Base-Base interactions energy: -74.196 where: short stacking energy: -66.572 Base-Backbone interact. energy: -0.893 local terms energy: -165.857999 where: bonds (distance) C4'-P energy: -47.124 bonds (distance) P-C4' energy: -42.690 flat angles C4'-P-C4' energy: -50.257 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -0.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -899.559805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.559805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.559805 (E_RNA) where: Base-Base interactions energy: -602.845 where: short stacking energy: -266.989 Base-Backbone interact. energy: -0.121 local terms energy: -296.593764 where: bonds (distance) C4'-P energy: -61.086 bonds (distance) P-C4' energy: -56.436 flat angles C4'-P-C4' energy: -56.473 flat angles P-C4'-P energy: -44.429 tors. eta vs tors. theta energy: -78.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -809.465442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.465442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.465442 (E_RNA) where: Base-Base interactions energy: -535.599 where: short stacking energy: -245.125 Base-Backbone interact. energy: -0.145 local terms energy: -273.721009 where: bonds (distance) C4'-P energy: -52.645 bonds (distance) P-C4' energy: -59.484 flat angles C4'-P-C4' energy: -58.033 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -68.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -746.925515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.925515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.925515 (E_RNA) where: Base-Base interactions energy: -506.261 where: short stacking energy: -233.223 Base-Backbone interact. energy: 0.114 local terms energy: -240.778149 where: bonds (distance) C4'-P energy: -47.678 bonds (distance) P-C4' energy: -52.209 flat angles C4'-P-C4' energy: -57.028 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -731.329493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.329493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.329493 (E_RNA) where: Base-Base interactions energy: -493.735 where: short stacking energy: -217.242 Base-Backbone interact. energy: -3.591 local terms energy: -234.004274 where: bonds (distance) C4'-P energy: -48.923 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -47.341 flat angles P-C4'-P energy: -35.819 tors. eta vs tors. theta energy: -54.499 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: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -623.700122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.700122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.700122 (E_RNA) where: Base-Base interactions energy: -397.787 where: short stacking energy: -205.471 Base-Backbone interact. energy: -1.496 local terms energy: -224.417140 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -55.281 flat angles C4'-P-C4' energy: -53.170 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -45.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -592.121265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.121265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.121265 (E_RNA) where: Base-Base interactions energy: -368.580 where: short stacking energy: -178.200 Base-Backbone interact. energy: 0.780 local terms energy: -224.320939 where: bonds (distance) C4'-P energy: -50.232 bonds (distance) P-C4' energy: -59.920 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -618.066092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.066092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.066092 (E_RNA) where: Base-Base interactions energy: -422.552 where: short stacking energy: -179.693 Base-Backbone interact. energy: -0.725 local terms energy: -194.788924 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -49.118 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -25.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -587.414704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.414704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.414704 (E_RNA) where: Base-Base interactions energy: -388.278 where: short stacking energy: -168.881 Base-Backbone interact. energy: -0.853 local terms energy: -198.284140 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -50.767 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -35.228 tors. eta vs tors. theta energy: -30.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -307.776359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.776359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.776359 (E_RNA) where: Base-Base interactions energy: -151.051 where: short stacking energy: -93.258 Base-Backbone interact. energy: -0.336 local terms energy: -156.389103 where: bonds (distance) C4'-P energy: -45.456 bonds (distance) P-C4' energy: -48.449 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -3.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -232.215850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.215850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.215850 (E_RNA) where: Base-Base interactions energy: -100.533 where: short stacking energy: -98.584 Base-Backbone interact. energy: -0.461 local terms energy: -131.221199 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -5.848 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: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -894.700961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.700961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.700961 (E_RNA) where: Base-Base interactions energy: -612.700 where: short stacking energy: -270.289 Base-Backbone interact. energy: -2.755 local terms energy: -279.246815 where: bonds (distance) C4'-P energy: -55.792 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -61.180 flat angles P-C4'-P energy: -38.509 tors. eta vs tors. theta energy: -82.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -798.362704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.362704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.362704 (E_RNA) where: Base-Base interactions energy: -528.962 where: short stacking energy: -255.445 Base-Backbone interact. energy: -0.071 local terms energy: -269.330297 where: bonds (distance) C4'-P energy: -55.462 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -62.955 flat angles P-C4'-P energy: -40.678 tors. eta vs tors. theta energy: -62.715 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: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -766.893699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.893699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.893699 (E_RNA) where: Base-Base interactions energy: -516.793 where: short stacking energy: -234.216 Base-Backbone interact. energy: -0.934 local terms energy: -249.166713 where: bonds (distance) C4'-P energy: -45.192 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -52.127 flat angles P-C4'-P energy: -40.232 tors. eta vs tors. theta energy: -61.248 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: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -753.481350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.481350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.481350 (E_RNA) where: Base-Base interactions energy: -493.547 where: short stacking energy: -203.629 Base-Backbone interact. energy: 0.257 local terms energy: -260.191396 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -55.099 flat angles C4'-P-C4' energy: -59.689 flat angles P-C4'-P energy: -40.209 tors. eta vs tors. theta energy: -59.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -683.436847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.436847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.436847 (E_RNA) where: Base-Base interactions energy: -435.939 where: short stacking energy: -215.164 Base-Backbone interact. energy: -0.400 local terms energy: -247.098016 where: bonds (distance) C4'-P energy: -49.408 bonds (distance) P-C4' energy: -49.953 flat angles C4'-P-C4' energy: -55.621 flat angles P-C4'-P energy: -38.433 tors. eta vs tors. theta energy: -53.684 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: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -601.129023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.129023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.129023 (E_RNA) where: Base-Base interactions energy: -407.426 where: short stacking energy: -172.270 Base-Backbone interact. energy: -0.390 local terms energy: -193.313339 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -54.118 flat angles C4'-P-C4' energy: -51.691 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -28.868 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: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -610.712692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.712692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.712692 (E_RNA) where: Base-Base interactions energy: -387.923 where: short stacking energy: -190.152 Base-Backbone interact. energy: -0.761 local terms energy: -222.029023 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -54.862 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -567.524140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.524140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.524140 (E_RNA) where: Base-Base interactions energy: -367.739 where: short stacking energy: -150.023 Base-Backbone interact. energy: -1.768 local terms energy: -198.016938 where: bonds (distance) C4'-P energy: -47.071 bonds (distance) P-C4' energy: -51.923 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -28.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -292.759245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.759245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.759245 (E_RNA) where: Base-Base interactions energy: -120.505 where: short stacking energy: -88.248 Base-Backbone interact. energy: 0.427 local terms energy: -172.680873 where: bonds (distance) C4'-P energy: -52.009 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -43.311 flat angles P-C4'-P energy: -24.669 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: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -237.667881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.667881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.667881 (E_RNA) where: Base-Base interactions energy: -102.328 where: short stacking energy: -70.281 Base-Backbone interact. energy: -0.784 local terms energy: -134.556059 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: 4.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -909.237716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.237716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.237716 (E_RNA) where: Base-Base interactions energy: -628.226 where: short stacking energy: -282.414 Base-Backbone interact. energy: -3.161 local terms energy: -277.850663 where: bonds (distance) C4'-P energy: -53.948 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -57.494 flat angles P-C4'-P energy: -39.152 tors. eta vs tors. theta energy: -82.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -822.729084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.729084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.729084 (E_RNA) where: Base-Base interactions energy: -545.633 where: short stacking energy: -257.381 Base-Backbone interact. energy: -0.614 local terms energy: -276.482073 where: bonds (distance) C4'-P energy: -49.186 bonds (distance) P-C4' energy: -59.258 flat angles C4'-P-C4' energy: -60.100 flat angles P-C4'-P energy: -37.076 tors. eta vs tors. theta energy: -70.861 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: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -749.912533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.912533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.912533 (E_RNA) where: Base-Base interactions energy: -512.589 where: short stacking energy: -223.505 Base-Backbone interact. energy: -0.388 local terms energy: -236.935553 where: bonds (distance) C4'-P energy: -52.934 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -55.486 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -53.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -744.831810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.831810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.831810 (E_RNA) where: Base-Base interactions energy: -501.186 where: short stacking energy: -226.213 Base-Backbone interact. energy: -1.535 local terms energy: -242.110930 where: bonds (distance) C4'-P energy: -47.102 bonds (distance) P-C4' energy: -53.874 flat angles C4'-P-C4' energy: -58.542 flat angles P-C4'-P energy: -37.258 tors. eta vs tors. theta energy: -45.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -684.639447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.639447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.639447 (E_RNA) where: Base-Base interactions energy: -444.150 where: short stacking energy: -213.974 Base-Backbone interact. energy: -1.812 local terms energy: -238.676880 where: bonds (distance) C4'-P energy: -51.071 bonds (distance) P-C4' energy: -49.396 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -43.186 tors. eta vs tors. theta energy: -48.974 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: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -685.138469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.138469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.138469 (E_RNA) where: Base-Base interactions energy: -450.569 where: short stacking energy: -174.366 Base-Backbone interact. energy: -0.491 local terms energy: -234.078353 where: bonds (distance) C4'-P energy: -50.917 bonds (distance) P-C4' energy: -57.506 flat angles C4'-P-C4' energy: -53.144 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -41.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -595.946895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.946895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.946895 (E_RNA) where: Base-Base interactions energy: -394.291 where: short stacking energy: -169.286 Base-Backbone interact. energy: -0.049 local terms energy: -201.606702 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -43.741 flat angles C4'-P-C4' energy: -53.614 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -27.992 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: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -549.756220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.756220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.756220 (E_RNA) where: Base-Base interactions energy: -369.013 where: short stacking energy: -176.410 Base-Backbone interact. energy: -1.343 local terms energy: -179.400834 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -47.366 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -247.458034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.458034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.458034 (E_RNA) where: Base-Base interactions energy: -105.019 where: short stacking energy: -94.582 Base-Backbone interact. energy: 1.496 local terms energy: -143.935480 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -24.796 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: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -245.945695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.945695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.945695 (E_RNA) where: Base-Base interactions energy: -87.491 where: short stacking energy: -69.494 Base-Backbone interact. energy: -0.544 local terms energy: -157.911210 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -3.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -914.162285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.162285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.162285 (E_RNA) where: Base-Base interactions energy: -625.298 where: short stacking energy: -279.006 Base-Backbone interact. energy: -3.557 local terms energy: -285.307011 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -56.781 flat angles C4'-P-C4' energy: -59.526 flat angles P-C4'-P energy: -40.334 tors. eta vs tors. theta energy: -83.634 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: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -803.003551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.003551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.003551 (E_RNA) where: Base-Base interactions energy: -532.773 where: short stacking energy: -258.817 Base-Backbone interact. energy: -0.448 local terms energy: -269.782269 where: bonds (distance) C4'-P energy: -56.818 bonds (distance) P-C4' energy: -53.043 flat angles C4'-P-C4' energy: -57.334 flat angles P-C4'-P energy: -39.125 tors. eta vs tors. theta energy: -63.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -747.324599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.324599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.324599 (E_RNA) where: Base-Base interactions energy: -511.284 where: short stacking energy: -201.986 Base-Backbone interact. energy: -0.377 local terms energy: -235.664191 where: bonds (distance) C4'-P energy: -53.164 bonds (distance) P-C4' energy: -45.556 flat angles C4'-P-C4' energy: -53.196 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -53.039 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: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -724.097780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.097780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.097780 (E_RNA) where: Base-Base interactions energy: -470.265 where: short stacking energy: -235.868 Base-Backbone interact. energy: -1.047 local terms energy: -252.785578 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -57.400 flat angles P-C4'-P energy: -40.291 tors. eta vs tors. theta energy: -65.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -719.889477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.889477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.889477 (E_RNA) where: Base-Base interactions energy: -479.866 where: short stacking energy: -209.673 Base-Backbone interact. energy: -0.680 local terms energy: -239.343061 where: bonds (distance) C4'-P energy: -48.563 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -63.070 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -52.494 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: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -692.436232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.436232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.436232 (E_RNA) where: Base-Base interactions energy: -459.235 where: short stacking energy: -182.671 Base-Backbone interact. energy: -0.304 local terms energy: -232.896929 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -53.267 flat angles C4'-P-C4' energy: -52.125 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -48.814 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: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -597.902650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.902650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.902650 (E_RNA) where: Base-Base interactions energy: -406.235 where: short stacking energy: -178.362 Base-Backbone interact. energy: -0.279 local terms energy: -191.388875 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -42.643 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -33.191 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: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -569.237745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.237745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.237745 (E_RNA) where: Base-Base interactions energy: -365.887 where: short stacking energy: -161.040 Base-Backbone interact. energy: 2.185 local terms energy: -205.536303 where: bonds (distance) C4'-P energy: -42.109 bonds (distance) P-C4' energy: -48.845 flat angles C4'-P-C4' energy: -51.438 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -32.191 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: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -276.680216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.680216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.680216 (E_RNA) where: Base-Base interactions energy: -119.482 where: short stacking energy: -88.934 Base-Backbone interact. energy: 0.922 local terms energy: -158.120190 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -54.097 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: 1.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -255.008159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.008159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.008159 (E_RNA) where: Base-Base interactions energy: -122.436 where: short stacking energy: -76.732 Base-Backbone interact. energy: -0.896 local terms energy: -131.675534 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -50.452 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: 8.695 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: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -883.948371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.948371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.948371 (E_RNA) where: Base-Base interactions energy: -605.421 where: short stacking energy: -258.931 Base-Backbone interact. energy: -2.523 local terms energy: -276.004955 where: bonds (distance) C4'-P energy: -60.405 bonds (distance) P-C4' energy: -58.347 flat angles C4'-P-C4' energy: -53.419 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -72.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -804.304928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.304928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.304928 (E_RNA) where: Base-Base interactions energy: -528.999 where: short stacking energy: -254.958 Base-Backbone interact. energy: -0.941 local terms energy: -274.364961 where: bonds (distance) C4'-P energy: -51.170 bonds (distance) P-C4' energy: -62.322 flat angles C4'-P-C4' energy: -56.114 flat angles P-C4'-P energy: -39.157 tors. eta vs tors. theta energy: -65.601 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: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -774.341240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.341240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.341240 (E_RNA) where: Base-Base interactions energy: -528.620 where: short stacking energy: -196.810 Base-Backbone interact. energy: -1.584 local terms energy: -244.137497 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -54.521 flat angles C4'-P-C4' energy: -57.396 flat angles P-C4'-P energy: -36.474 tors. eta vs tors. theta energy: -57.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -744.976894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.976894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.976894 (E_RNA) where: Base-Base interactions energy: -496.518 where: short stacking energy: -228.793 Base-Backbone interact. energy: 0.618 local terms energy: -249.077166 where: bonds (distance) C4'-P energy: -49.728 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -59.519 flat angles P-C4'-P energy: -36.805 tors. eta vs tors. theta energy: -60.435 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: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -729.275797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.275797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.275797 (E_RNA) where: Base-Base interactions energy: -502.619 where: short stacking energy: -197.524 Base-Backbone interact. energy: -1.264 local terms energy: -225.393245 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -51.737 flat angles C4'-P-C4' energy: -46.734 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -696.195840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.195840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.195840 (E_RNA) where: Base-Base interactions energy: -460.577 where: short stacking energy: -190.472 Base-Backbone interact. energy: 2.938 local terms energy: -238.556718 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -51.405 flat angles C4'-P-C4' energy: -55.751 flat angles P-C4'-P energy: -34.220 tors. eta vs tors. theta energy: -55.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -609.761041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.761041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.761041 (E_RNA) where: Base-Base interactions energy: -389.433 where: short stacking energy: -191.929 Base-Backbone interact. energy: 0.250 local terms energy: -220.578073 where: bonds (distance) C4'-P energy: -44.219 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -49.929 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -44.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -590.077768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.077768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.077768 (E_RNA) where: Base-Base interactions energy: -382.773 where: short stacking energy: -170.419 Base-Backbone interact. energy: -2.379 local terms energy: -204.926039 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -51.002 flat angles C4'-P-C4' energy: -53.126 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -39.737 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: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -270.938505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.938505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.938505 (E_RNA) where: Base-Base interactions energy: -117.931 where: short stacking energy: -82.194 Base-Backbone interact. energy: -1.550 local terms energy: -151.457879 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -48.665 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: 3.094 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: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -277.927426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.927426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.927426 (E_RNA) where: Base-Base interactions energy: -121.734 where: short stacking energy: -83.163 Base-Backbone interact. energy: 1.623 local terms energy: -157.816134 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -52.046 flat angles C4'-P-C4' energy: -38.986 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -1.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -910.352126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.352126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.352126 (E_RNA) where: Base-Base interactions energy: -616.120 where: short stacking energy: -278.009 Base-Backbone interact. energy: -3.200 local terms energy: -291.031884 where: bonds (distance) C4'-P energy: -45.731 bonds (distance) P-C4' energy: -54.897 flat angles C4'-P-C4' energy: -62.960 flat angles P-C4'-P energy: -44.053 tors. eta vs tors. theta energy: -83.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -813.034639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.034639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.034639 (E_RNA) where: Base-Base interactions energy: -544.361 where: short stacking energy: -265.935 Base-Backbone interact. energy: -0.432 local terms energy: -268.241830 where: bonds (distance) C4'-P energy: -58.134 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -56.018 flat angles P-C4'-P energy: -37.697 tors. eta vs tors. theta energy: -69.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -784.082752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.082752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.082752 (E_RNA) where: Base-Base interactions energy: -526.071 where: short stacking energy: -201.877 Base-Backbone interact. energy: -3.668 local terms energy: -254.343922 where: bonds (distance) C4'-P energy: -50.105 bonds (distance) P-C4' energy: -56.623 flat angles C4'-P-C4' energy: -48.469 flat angles P-C4'-P energy: -39.434 tors. eta vs tors. theta energy: -59.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -771.121689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.121689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.121689 (E_RNA) where: Base-Base interactions energy: -507.011 where: short stacking energy: -243.854 Base-Backbone interact. energy: -0.449 local terms energy: -263.661489 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -57.221 flat angles C4'-P-C4' energy: -53.304 flat angles P-C4'-P energy: -42.844 tors. eta vs tors. theta energy: -61.776 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: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -725.865506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.865506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.865506 (E_RNA) where: Base-Base interactions energy: -507.262 where: short stacking energy: -196.250 Base-Backbone interact. energy: 0.964 local terms energy: -219.568033 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -51.593 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -34.381 tors. eta vs tors. theta energy: -46.958 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: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -651.906576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.906576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.906576 (E_RNA) where: Base-Base interactions energy: -430.757 where: short stacking energy: -201.885 Base-Backbone interact. energy: -0.792 local terms energy: -220.357655 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -55.266 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -46.736 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: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -594.249965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.249965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.249965 (E_RNA) where: Base-Base interactions energy: -383.863 where: short stacking energy: -180.076 Base-Backbone interact. energy: 1.375 local terms energy: -211.762550 where: bonds (distance) C4'-P energy: -53.147 bonds (distance) P-C4' energy: -49.185 flat angles C4'-P-C4' energy: -43.981 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -612.369585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.369585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.369585 (E_RNA) where: Base-Base interactions energy: -420.693 where: short stacking energy: -181.117 Base-Backbone interact. energy: -0.346 local terms energy: -191.330049 where: bonds (distance) C4'-P energy: -34.217 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -55.450 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -32.848 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: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -315.128662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.128662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.128662 (E_RNA) where: Base-Base interactions energy: -167.262 where: short stacking energy: -109.242 Base-Backbone interact. energy: 0.038 local terms energy: -147.905205 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -7.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -242.886738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.886738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.886738 (E_RNA) where: Base-Base interactions energy: -76.932 where: short stacking energy: -71.069 Base-Backbone interact. energy: -0.541 local terms energy: -165.413633 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -54.124 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -3.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -903.304811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.304811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.304811 (E_RNA) where: Base-Base interactions energy: -606.447 where: short stacking energy: -269.744 Base-Backbone interact. energy: -0.080 local terms energy: -296.778373 where: bonds (distance) C4'-P energy: -49.954 bonds (distance) P-C4' energy: -54.512 flat angles C4'-P-C4' energy: -64.514 flat angles P-C4'-P energy: -49.412 tors. eta vs tors. theta energy: -78.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -784.144304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.144304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.144304 (E_RNA) where: Base-Base interactions energy: -509.945 where: short stacking energy: -216.238 Base-Backbone interact. energy: -1.061 local terms energy: -273.138493 where: bonds (distance) C4'-P energy: -53.277 bonds (distance) P-C4' energy: -56.536 flat angles C4'-P-C4' energy: -57.623 flat angles P-C4'-P energy: -38.283 tors. eta vs tors. theta energy: -67.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -811.068556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.068556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.068556 (E_RNA) where: Base-Base interactions energy: -545.467 where: short stacking energy: -258.592 Base-Backbone interact. energy: -0.934 local terms energy: -264.667656 where: bonds (distance) C4'-P energy: -49.599 bonds (distance) P-C4' energy: -49.061 flat angles C4'-P-C4' energy: -58.284 flat angles P-C4'-P energy: -35.215 tors. eta vs tors. theta energy: -72.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -779.755774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.755774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.755774 (E_RNA) where: Base-Base interactions energy: -511.491 where: short stacking energy: -221.022 Base-Backbone interact. energy: -0.506 local terms energy: -267.759440 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -59.109 flat angles C4'-P-C4' energy: -59.806 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -76.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -728.310804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.310804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.310804 (E_RNA) where: Base-Base interactions energy: -520.917 where: short stacking energy: -204.381 Base-Backbone interact. energy: -0.495 local terms energy: -206.898056 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -44.033 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: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -691.990567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.990567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.990567 (E_RNA) where: Base-Base interactions energy: -469.448 where: short stacking energy: -215.450 Base-Backbone interact. energy: -0.848 local terms energy: -221.694866 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -48.851 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -55.778 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: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -654.624871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.624871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.624871 (E_RNA) where: Base-Base interactions energy: -431.119 where: short stacking energy: -176.348 Base-Backbone interact. energy: -1.010 local terms energy: -222.495622 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -52.632 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -34.899 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -555.379458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.379458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.379458 (E_RNA) where: Base-Base interactions energy: -348.209 where: short stacking energy: -161.682 Base-Backbone interact. energy: -1.925 local terms energy: -205.244990 where: bonds (distance) C4'-P energy: -44.380 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -48.464 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -37.341 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: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -264.257528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.257528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.257528 (E_RNA) where: Base-Base interactions energy: -107.674 where: short stacking energy: -90.216 Base-Backbone interact. energy: -1.220 local terms energy: -155.362733 where: bonds (distance) C4'-P energy: -49.414 bonds (distance) P-C4' energy: -49.528 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: 1.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -258.620223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.620223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.620223 (E_RNA) where: Base-Base interactions energy: -123.246 where: short stacking energy: -95.905 Base-Backbone interact. energy: -0.941 local terms energy: -134.432639 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -16.548 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: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -908.023398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.023398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.023398 (E_RNA) where: Base-Base interactions energy: -624.001 where: short stacking energy: -287.238 Base-Backbone interact. energy: -1.282 local terms energy: -282.740704 where: bonds (distance) C4'-P energy: -51.641 bonds (distance) P-C4' energy: -55.067 flat angles C4'-P-C4' energy: -59.094 flat angles P-C4'-P energy: -34.582 tors. eta vs tors. theta energy: -82.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -797.131584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.131584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.131584 (E_RNA) where: Base-Base interactions energy: -522.446 where: short stacking energy: -235.159 Base-Backbone interact. energy: -2.316 local terms energy: -272.369953 where: bonds (distance) C4'-P energy: -49.220 bonds (distance) P-C4' energy: -52.565 flat angles C4'-P-C4' energy: -60.071 flat angles P-C4'-P energy: -38.850 tors. eta vs tors. theta energy: -71.664 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: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -819.235073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.235073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.235073 (E_RNA) where: Base-Base interactions energy: -556.455 where: short stacking energy: -264.995 Base-Backbone interact. energy: -0.173 local terms energy: -262.606813 where: bonds (distance) C4'-P energy: -39.490 bonds (distance) P-C4' energy: -53.824 flat angles C4'-P-C4' energy: -63.278 flat angles P-C4'-P energy: -37.248 tors. eta vs tors. theta energy: -68.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -781.661449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.661449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.661449 (E_RNA) where: Base-Base interactions energy: -539.887 where: short stacking energy: -245.968 Base-Backbone interact. energy: -1.112 local terms energy: -240.662358 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -49.944 flat angles C4'-P-C4' energy: -55.232 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -68.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -742.977977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.977977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.977977 (E_RNA) where: Base-Base interactions energy: -518.453 where: short stacking energy: -219.245 Base-Backbone interact. energy: -1.296 local terms energy: -223.229726 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -54.087 flat angles C4'-P-C4' energy: -51.307 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -43.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -682.720183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.720183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.720183 (E_RNA) where: Base-Base interactions energy: -457.888 where: short stacking energy: -212.342 Base-Backbone interact. energy: 1.426 local terms energy: -226.258460 where: bonds (distance) C4'-P energy: -53.808 bonds (distance) P-C4' energy: -52.741 flat angles C4'-P-C4' energy: -52.905 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -47.762 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: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -673.864902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.864902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.864902 (E_RNA) where: Base-Base interactions energy: -450.005 where: short stacking energy: -196.957 Base-Backbone interact. energy: -0.925 local terms energy: -222.935575 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -54.229 flat angles C4'-P-C4' energy: -49.647 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -42.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -620.194544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.194544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.194544 (E_RNA) where: Base-Base interactions energy: -422.715 where: short stacking energy: -196.342 Base-Backbone interact. energy: 5.593 local terms energy: -203.072089 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -44.902 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -41.277 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: 25 Temperature: 1.300000 Total energy: -240.064228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.064228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.064228 (E_RNA) where: Base-Base interactions energy: -89.424 where: short stacking energy: -61.983 Base-Backbone interact. energy: -0.973 local terms energy: -149.667380 where: bonds (distance) C4'-P energy: -50.523 bonds (distance) P-C4' energy: -52.485 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: 6.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -233.671821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.671821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.671821 (E_RNA) where: Base-Base interactions energy: -85.607 where: short stacking energy: -66.374 Base-Backbone interact. energy: 0.105 local terms energy: -148.169243 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -55.243 flat angles C4'-P-C4' energy: -46.652 flat angles P-C4'-P energy: -20.887 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: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -896.230113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.230113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.230113 (E_RNA) where: Base-Base interactions energy: -602.922 where: short stacking energy: -270.055 Base-Backbone interact. energy: -1.286 local terms energy: -292.021247 where: bonds (distance) C4'-P energy: -56.005 bonds (distance) P-C4' energy: -50.466 flat angles C4'-P-C4' energy: -55.536 flat angles P-C4'-P energy: -46.677 tors. eta vs tors. theta energy: -83.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -795.434539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.434539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.434539 (E_RNA) where: Base-Base interactions energy: -520.211 where: short stacking energy: -248.355 Base-Backbone interact. energy: -1.007 local terms energy: -274.216405 where: bonds (distance) C4'-P energy: -55.557 bonds (distance) P-C4' energy: -53.158 flat angles C4'-P-C4' energy: -61.425 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -66.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -839.954893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.954893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.954893 (E_RNA) where: Base-Base interactions energy: -575.524 where: short stacking energy: -275.979 Base-Backbone interact. energy: -0.199 local terms energy: -264.231567 where: bonds (distance) C4'-P energy: -50.150 bonds (distance) P-C4' energy: -48.688 flat angles C4'-P-C4' energy: -61.131 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -80.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -758.331822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.331822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.331822 (E_RNA) where: Base-Base interactions energy: -520.568 where: short stacking energy: -222.921 Base-Backbone interact. energy: -0.427 local terms energy: -237.336155 where: bonds (distance) C4'-P energy: -51.157 bonds (distance) P-C4' energy: -45.712 flat angles C4'-P-C4' energy: -49.880 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -56.686 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: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -751.904950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.904950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.904950 (E_RNA) where: Base-Base interactions energy: -525.823 where: short stacking energy: -213.356 Base-Backbone interact. energy: 1.350 local terms energy: -227.431507 where: bonds (distance) C4'-P energy: -43.863 bonds (distance) P-C4' energy: -50.231 flat angles C4'-P-C4' energy: -48.989 flat angles P-C4'-P energy: -40.586 tors. eta vs tors. theta energy: -43.762 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: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -706.085629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.085629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.085629 (E_RNA) where: Base-Base interactions energy: -462.097 where: short stacking energy: -194.343 Base-Backbone interact. energy: -2.213 local terms energy: -241.776285 where: bonds (distance) C4'-P energy: -53.885 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -60.563 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -589.251173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.251173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.251173 (E_RNA) where: Base-Base interactions energy: -393.782 where: short stacking energy: -172.515 Base-Backbone interact. energy: -1.989 local terms energy: -193.480607 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -49.626 flat angles C4'-P-C4' energy: -48.997 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -32.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -631.954184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.954184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.954184 (E_RNA) where: Base-Base interactions energy: -425.268 where: short stacking energy: -183.758 Base-Backbone interact. energy: -1.400 local terms energy: -205.285773 where: bonds (distance) C4'-P energy: -48.483 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -44.258 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -295.360156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.360156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.360156 (E_RNA) where: Base-Base interactions energy: -135.283 where: short stacking energy: -85.358 Base-Backbone interact. energy: -1.050 local terms energy: -159.027724 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -38.315 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -1.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -275.194693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.194693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.194693 (E_RNA) where: Base-Base interactions energy: -131.389 where: short stacking energy: -96.919 Base-Backbone interact. energy: -2.178 local terms energy: -141.627927 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: 5.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -912.724543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.724543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.724543 (E_RNA) where: Base-Base interactions energy: -618.535 where: short stacking energy: -274.175 Base-Backbone interact. energy: -0.904 local terms energy: -293.285787 where: bonds (distance) C4'-P energy: -55.258 bonds (distance) P-C4' energy: -58.976 flat angles C4'-P-C4' energy: -54.051 flat angles P-C4'-P energy: -42.206 tors. eta vs tors. theta energy: -82.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -876.479778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.479778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.479778 (E_RNA) where: Base-Base interactions energy: -585.536 where: short stacking energy: -279.375 Base-Backbone interact. energy: -1.559 local terms energy: -289.384455 where: bonds (distance) C4'-P energy: -51.147 bonds (distance) P-C4' energy: -54.938 flat angles C4'-P-C4' energy: -61.634 flat angles P-C4'-P energy: -38.769 tors. eta vs tors. theta energy: -82.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -768.937929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.937929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.937929 (E_RNA) where: Base-Base interactions energy: -504.403 where: short stacking energy: -220.694 Base-Backbone interact. energy: -0.122 local terms energy: -264.413260 where: bonds (distance) C4'-P energy: -55.913 bonds (distance) P-C4' energy: -57.191 flat angles C4'-P-C4' energy: -59.161 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -58.091 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: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -770.281242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.281242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.281242 (E_RNA) where: Base-Base interactions energy: -531.634 where: short stacking energy: -237.840 Base-Backbone interact. energy: -0.994 local terms energy: -237.653422 where: bonds (distance) C4'-P energy: -49.557 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -51.775 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -58.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -735.423913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.423913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.423913 (E_RNA) where: Base-Base interactions energy: -504.126 where: short stacking energy: -192.502 Base-Backbone interact. energy: 0.302 local terms energy: -231.599359 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -56.338 flat angles C4'-P-C4' energy: -46.029 flat angles P-C4'-P energy: -40.232 tors. eta vs tors. theta energy: -43.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -673.826419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.826419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.826419 (E_RNA) where: Base-Base interactions energy: -454.065 where: short stacking energy: -219.185 Base-Backbone interact. energy: 1.404 local terms energy: -221.165507 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -45.984 flat angles C4'-P-C4' energy: -43.564 flat angles P-C4'-P energy: -39.724 tors. eta vs tors. theta energy: -53.208 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: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -651.149133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.149133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.149133 (E_RNA) where: Base-Base interactions energy: -430.569 where: short stacking energy: -197.246 Base-Backbone interact. energy: -1.348 local terms energy: -219.231434 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -49.293 flat angles C4'-P-C4' energy: -49.983 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -42.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -612.809132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.809132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.809132 (E_RNA) where: Base-Base interactions energy: -407.803 where: short stacking energy: -193.171 Base-Backbone interact. energy: -0.537 local terms energy: -204.469199 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -54.289 flat angles C4'-P-C4' energy: -54.035 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -42.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -271.353866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.353866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.353866 (E_RNA) where: Base-Base interactions energy: -119.297 where: short stacking energy: -84.254 Base-Backbone interact. energy: -1.074 local terms energy: -150.983136 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -31.804 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: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -327.814280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.814280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.814280 (E_RNA) where: Base-Base interactions energy: -180.608 where: short stacking energy: -96.063 Base-Backbone interact. energy: -1.294 local terms energy: -145.912330 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -50.326 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: 8.902 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: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -899.460652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.460652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.460652 (E_RNA) where: Base-Base interactions energy: -607.607 where: short stacking energy: -277.271 Base-Backbone interact. energy: -1.585 local terms energy: -290.268193 where: bonds (distance) C4'-P energy: -59.070 bonds (distance) P-C4' energy: -44.905 flat angles C4'-P-C4' energy: -61.673 flat angles P-C4'-P energy: -41.487 tors. eta vs tors. theta energy: -83.134 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: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -882.553236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.553236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.553236 (E_RNA) where: Base-Base interactions energy: -594.924 where: short stacking energy: -273.969 Base-Backbone interact. energy: -1.765 local terms energy: -285.864208 where: bonds (distance) C4'-P energy: -56.036 bonds (distance) P-C4' energy: -55.886 flat angles C4'-P-C4' energy: -56.486 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -80.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -759.529019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.529019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.529019 (E_RNA) where: Base-Base interactions energy: -510.467 where: short stacking energy: -225.707 Base-Backbone interact. energy: -0.104 local terms energy: -248.958619 where: bonds (distance) C4'-P energy: -52.773 bonds (distance) P-C4' energy: -53.833 flat angles C4'-P-C4' energy: -55.150 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -55.986 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: 28 Temperature: 1.050000 Total energy: -796.035134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.035134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.035134 (E_RNA) where: Base-Base interactions energy: -547.736 where: short stacking energy: -244.019 Base-Backbone interact. energy: -0.035 local terms energy: -248.264201 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -56.407 flat angles C4'-P-C4' energy: -57.734 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -61.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -681.949832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.949832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.949832 (E_RNA) where: Base-Base interactions energy: -449.619 where: short stacking energy: -216.298 Base-Backbone interact. energy: -0.830 local terms energy: -231.501285 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -52.681 flat angles P-C4'-P energy: -38.290 tors. eta vs tors. theta energy: -52.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -700.679269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.679269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.679269 (E_RNA) where: Base-Base interactions energy: -475.221 where: short stacking energy: -207.657 Base-Backbone interact. energy: 2.149 local terms energy: -227.607579 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -54.567 flat angles C4'-P-C4' energy: -57.769 flat angles P-C4'-P energy: -35.835 tors. eta vs tors. theta energy: -44.582 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: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -691.619715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.619715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.619715 (E_RNA) where: Base-Base interactions energy: -451.471 where: short stacking energy: -205.360 Base-Backbone interact. energy: -0.625 local terms energy: -239.523850 where: bonds (distance) C4'-P energy: -44.509 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -58.389 flat angles P-C4'-P energy: -39.982 tors. eta vs tors. theta energy: -53.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -624.132764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.132764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.132764 (E_RNA) where: Base-Base interactions energy: -413.755 where: short stacking energy: -177.745 Base-Backbone interact. energy: 0.319 local terms energy: -210.697200 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -49.790 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -40.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -405.222147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.222147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.222147 (E_RNA) where: Base-Base interactions energy: -230.475 where: short stacking energy: -133.502 Base-Backbone interact. energy: -0.948 local terms energy: -173.799002 where: bonds (distance) C4'-P energy: -34.668 bonds (distance) P-C4' energy: -47.805 flat angles C4'-P-C4' energy: -44.848 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -15.685 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: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -267.478833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.478833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.478833 (E_RNA) where: Base-Base interactions energy: -118.073 where: short stacking energy: -65.934 Base-Backbone interact. energy: 0.286 local terms energy: -149.691292 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -16.959 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: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -899.915421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.915421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.915421 (E_RNA) where: Base-Base interactions energy: -611.161 where: short stacking energy: -278.051 Base-Backbone interact. energy: -1.427 local terms energy: -287.327532 where: bonds (distance) C4'-P energy: -50.638 bonds (distance) P-C4' energy: -51.859 flat angles C4'-P-C4' energy: -59.220 flat angles P-C4'-P energy: -45.784 tors. eta vs tors. theta energy: -79.827 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: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -879.678109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.678109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.678109 (E_RNA) where: Base-Base interactions energy: -598.049 where: short stacking energy: -284.362 Base-Backbone interact. energy: -2.536 local terms energy: -279.093476 where: bonds (distance) C4'-P energy: -44.601 bonds (distance) P-C4' energy: -59.431 flat angles C4'-P-C4' energy: -57.269 flat angles P-C4'-P energy: -37.279 tors. eta vs tors. theta energy: -80.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -776.150651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.150651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.150651 (E_RNA) where: Base-Base interactions energy: -523.414 where: short stacking energy: -240.543 Base-Backbone interact. energy: -1.384 local terms energy: -251.352481 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -57.809 flat angles P-C4'-P energy: -40.315 tors. eta vs tors. theta energy: -62.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -775.028255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.028255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.028255 (E_RNA) where: Base-Base interactions energy: -528.466 where: short stacking energy: -224.787 Base-Backbone interact. energy: -1.014 local terms energy: -245.548650 where: bonds (distance) C4'-P energy: -42.864 bonds (distance) P-C4' energy: -53.418 flat angles C4'-P-C4' energy: -55.574 flat angles P-C4'-P energy: -34.257 tors. eta vs tors. theta energy: -59.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -695.170498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.170498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.170498 (E_RNA) where: Base-Base interactions energy: -469.093 where: short stacking energy: -217.687 Base-Backbone interact. energy: 5.612 local terms energy: -231.689239 where: bonds (distance) C4'-P energy: -51.028 bonds (distance) P-C4' energy: -51.707 flat angles C4'-P-C4' energy: -48.639 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -51.092 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: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -689.643667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.643667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.643667 (E_RNA) where: Base-Base interactions energy: -485.152 where: short stacking energy: -208.122 Base-Backbone interact. energy: -1.763 local terms energy: -202.728067 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -37.297 tors. eta vs tors. theta energy: -44.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -655.504342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.504342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.504342 (E_RNA) where: Base-Base interactions energy: -420.718 where: short stacking energy: -207.186 Base-Backbone interact. energy: -0.329 local terms energy: -234.457338 where: bonds (distance) C4'-P energy: -48.823 bonds (distance) P-C4' energy: -47.555 flat angles C4'-P-C4' energy: -46.760 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -60.220 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: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -665.940656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.940656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.940656 (E_RNA) where: Base-Base interactions energy: -447.983 where: short stacking energy: -202.607 Base-Backbone interact. energy: -0.769 local terms energy: -217.189439 where: bonds (distance) C4'-P energy: -51.173 bonds (distance) P-C4' energy: -40.927 flat angles C4'-P-C4' energy: -48.318 flat angles P-C4'-P energy: -36.780 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -417.626363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.626363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.626363 (E_RNA) where: Base-Base interactions energy: -257.583 where: short stacking energy: -107.739 Base-Backbone interact. energy: 0.468 local terms energy: -160.511226 where: bonds (distance) C4'-P energy: -42.360 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -51.184 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -3.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -285.255109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.255109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.255109 (E_RNA) where: Base-Base interactions energy: -132.879 where: short stacking energy: -86.615 Base-Backbone interact. energy: 1.228 local terms energy: -153.603437 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -46.663 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -0.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -892.436843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.436843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.436843 (E_RNA) where: Base-Base interactions energy: -591.358 where: short stacking energy: -291.368 Base-Backbone interact. energy: -1.583 local terms energy: -299.495901 where: bonds (distance) C4'-P energy: -57.368 bonds (distance) P-C4' energy: -53.380 flat angles C4'-P-C4' energy: -61.393 flat angles P-C4'-P energy: -48.159 tors. eta vs tors. theta energy: -79.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -889.327991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.327991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.327991 (E_RNA) where: Base-Base interactions energy: -628.618 where: short stacking energy: -275.934 Base-Backbone interact. energy: -2.910 local terms energy: -257.799995 where: bonds (distance) C4'-P energy: -46.433 bonds (distance) P-C4' energy: -49.174 flat angles C4'-P-C4' energy: -53.476 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -81.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -797.377059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.377059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.377059 (E_RNA) where: Base-Base interactions energy: -531.087 where: short stacking energy: -236.478 Base-Backbone interact. energy: -0.355 local terms energy: -265.935180 where: bonds (distance) C4'-P energy: -52.990 bonds (distance) P-C4' energy: -52.473 flat angles C4'-P-C4' energy: -57.963 flat angles P-C4'-P energy: -39.951 tors. eta vs tors. theta energy: -62.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -774.652586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.652586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.652586 (E_RNA) where: Base-Base interactions energy: -542.266 where: short stacking energy: -222.291 Base-Backbone interact. energy: -2.437 local terms energy: -229.949121 where: bonds (distance) C4'-P energy: -48.023 bonds (distance) P-C4' energy: -53.481 flat angles C4'-P-C4' energy: -37.562 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -57.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -724.144075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.144075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.144075 (E_RNA) where: Base-Base interactions energy: -488.884 where: short stacking energy: -218.306 Base-Backbone interact. energy: -0.723 local terms energy: -234.537236 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -48.352 flat angles P-C4'-P energy: -39.307 tors. eta vs tors. theta energy: -61.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -631.593443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.593443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.593443 (E_RNA) where: Base-Base interactions energy: -420.254 where: short stacking energy: -180.667 Base-Backbone interact. energy: -1.632 local terms energy: -209.707647 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -49.576 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -643.028776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.028776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.028776 (E_RNA) where: Base-Base interactions energy: -434.827 where: short stacking energy: -203.253 Base-Backbone interact. energy: -0.855 local terms energy: -207.347461 where: bonds (distance) C4'-P energy: -35.158 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -51.838 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -45.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -620.299222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.299222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.299222 (E_RNA) where: Base-Base interactions energy: -410.421 where: short stacking energy: -184.098 Base-Backbone interact. energy: 1.483 local terms energy: -211.361800 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -46.378 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -424.748671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.748671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.748671 (E_RNA) where: Base-Base interactions energy: -256.482 where: short stacking energy: -109.595 Base-Backbone interact. energy: -0.528 local terms energy: -167.739236 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -57.097 flat angles C4'-P-C4' energy: -38.459 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -3.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -318.149448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.149448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.149448 (E_RNA) where: Base-Base interactions energy: -149.956 where: short stacking energy: -81.852 Base-Backbone interact. energy: -0.424 local terms energy: -167.769486 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -56.209 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -1.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -916.113697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.113697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.113697 (E_RNA) where: Base-Base interactions energy: -611.682 where: short stacking energy: -309.874 Base-Backbone interact. energy: -0.587 local terms energy: -303.844506 where: bonds (distance) C4'-P energy: -52.886 bonds (distance) P-C4' energy: -62.274 flat angles C4'-P-C4' energy: -62.429 flat angles P-C4'-P energy: -38.662 tors. eta vs tors. theta energy: -87.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -897.828106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.828106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.828106 (E_RNA) where: Base-Base interactions energy: -622.080 where: short stacking energy: -278.049 Base-Backbone interact. energy: -3.276 local terms energy: -272.472197 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -51.829 flat angles C4'-P-C4' energy: -60.231 flat angles P-C4'-P energy: -45.317 tors. eta vs tors. theta energy: -78.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -780.500710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.500710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.500710 (E_RNA) where: Base-Base interactions energy: -523.388 where: short stacking energy: -256.921 Base-Backbone interact. energy: -0.890 local terms energy: -256.222718 where: bonds (distance) C4'-P energy: -45.490 bonds (distance) P-C4' energy: -50.843 flat angles C4'-P-C4' energy: -53.785 flat angles P-C4'-P energy: -37.026 tors. eta vs tors. theta energy: -69.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -770.688764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.688764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.688764 (E_RNA) where: Base-Base interactions energy: -524.680 where: short stacking energy: -223.132 Base-Backbone interact. energy: -1.074 local terms energy: -244.934465 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -56.655 flat angles C4'-P-C4' energy: -55.656 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -56.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -674.914732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.914732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.914732 (E_RNA) where: Base-Base interactions energy: -435.902 where: short stacking energy: -206.541 Base-Backbone interact. energy: -0.452 local terms energy: -238.560767 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -57.572 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -53.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -685.218274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.218274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.218274 (E_RNA) where: Base-Base interactions energy: -469.466 where: short stacking energy: -216.925 Base-Backbone interact. energy: -0.430 local terms energy: -215.322674 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -59.741 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -46.931 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: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -597.167864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.167864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.167864 (E_RNA) where: Base-Base interactions energy: -385.450 where: short stacking energy: -181.056 Base-Backbone interact. energy: 1.027 local terms energy: -212.744670 where: bonds (distance) C4'-P energy: -52.119 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -48.330 flat angles P-C4'-P energy: -41.421 tors. eta vs tors. theta energy: -28.473 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: 31 Temperature: 1.250000 Total energy: -633.691156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.691156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.691156 (E_RNA) where: Base-Base interactions energy: -431.541 where: short stacking energy: -208.375 Base-Backbone interact. energy: -0.048 local terms energy: -202.102195 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -47.885 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -53.115 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: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -436.750820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.750820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.750820 (E_RNA) where: Base-Base interactions energy: -276.441 where: short stacking energy: -108.064 Base-Backbone interact. energy: -0.647 local terms energy: -159.662825 where: bonds (distance) C4'-P energy: -50.652 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -2.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -351.923387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.923387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.923387 (E_RNA) where: Base-Base interactions energy: -190.329 where: short stacking energy: -109.073 Base-Backbone interact. energy: -1.979 local terms energy: -159.615670 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -40.955 flat angles P-C4'-P energy: -34.911 tors. eta vs tors. theta energy: -3.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -903.680921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.680921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.680921 (E_RNA) where: Base-Base interactions energy: -596.072 where: short stacking energy: -295.207 Base-Backbone interact. energy: -0.899 local terms energy: -306.709574 where: bonds (distance) C4'-P energy: -60.035 bonds (distance) P-C4' energy: -53.219 flat angles C4'-P-C4' energy: -63.330 flat angles P-C4'-P energy: -43.336 tors. eta vs tors. theta energy: -86.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -899.532606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.532606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.532606 (E_RNA) where: Base-Base interactions energy: -602.956 where: short stacking energy: -266.977 Base-Backbone interact. energy: -3.262 local terms energy: -293.314905 where: bonds (distance) C4'-P energy: -50.800 bonds (distance) P-C4' energy: -52.912 flat angles C4'-P-C4' energy: -61.511 flat angles P-C4'-P energy: -47.886 tors. eta vs tors. theta energy: -80.206 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: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -781.821050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.821050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.821050 (E_RNA) where: Base-Base interactions energy: -538.438 where: short stacking energy: -236.923 Base-Backbone interact. energy: -0.364 local terms energy: -243.018759 where: bonds (distance) C4'-P energy: -55.596 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -51.876 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -59.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -752.942995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.942995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.942995 (E_RNA) where: Base-Base interactions energy: -494.652 where: short stacking energy: -215.502 Base-Backbone interact. energy: 1.942 local terms energy: -260.232948 where: bonds (distance) C4'-P energy: -55.011 bonds (distance) P-C4' energy: -58.258 flat angles C4'-P-C4' energy: -54.452 flat angles P-C4'-P energy: -38.079 tors. eta vs tors. theta energy: -54.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -695.572209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.572209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.572209 (E_RNA) where: Base-Base interactions energy: -478.683 where: short stacking energy: -230.959 Base-Backbone interact. energy: -1.234 local terms energy: -215.655578 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -36.898 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -59.027 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: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -653.878631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.878631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.878631 (E_RNA) where: Base-Base interactions energy: -445.608 where: short stacking energy: -199.537 Base-Backbone interact. energy: -0.296 local terms energy: -207.974037 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -53.166 flat angles P-C4'-P energy: -29.627 tors. eta vs tors. theta energy: -42.779 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: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -664.214869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.214869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.214869 (E_RNA) where: Base-Base interactions energy: -445.628 where: short stacking energy: -220.783 Base-Backbone interact. energy: -0.344 local terms energy: -218.242863 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -39.659 flat angles C4'-P-C4' energy: -43.148 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -61.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -507.251117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.251117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.251117 (E_RNA) where: Base-Base interactions energy: -304.460 where: short stacking energy: -142.871 Base-Backbone interact. energy: 1.384 local terms energy: -204.174851 where: bonds (distance) C4'-P energy: -52.820 bonds (distance) P-C4' energy: -55.036 flat angles C4'-P-C4' energy: -46.686 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -25.988 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: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -359.302231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.302231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.302231 (E_RNA) where: Base-Base interactions energy: -188.836 where: short stacking energy: -117.030 Base-Backbone interact. energy: -2.643 local terms energy: -167.823030 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -55.518 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -21.202 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: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -447.541214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.541214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.541214 (E_RNA) where: Base-Base interactions energy: -269.329 where: short stacking energy: -140.820 Base-Backbone interact. energy: -0.354 local terms energy: -177.858576 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -52.131 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -16.763 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: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -913.662372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.662372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.662372 (E_RNA) where: Base-Base interactions energy: -620.435 where: short stacking energy: -298.402 Base-Backbone interact. energy: -1.517 local terms energy: -291.710566 where: bonds (distance) C4'-P energy: -47.029 bonds (distance) P-C4' energy: -52.185 flat angles C4'-P-C4' energy: -64.060 flat angles P-C4'-P energy: -39.178 tors. eta vs tors. theta energy: -89.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -882.877901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.877901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.877901 (E_RNA) where: Base-Base interactions energy: -606.686 where: short stacking energy: -283.120 Base-Backbone interact. energy: 1.041 local terms energy: -277.232907 where: bonds (distance) C4'-P energy: -54.916 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -61.957 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -79.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -811.831747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.831747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.831747 (E_RNA) where: Base-Base interactions energy: -550.144 where: short stacking energy: -221.485 Base-Backbone interact. energy: 0.876 local terms energy: -262.563968 where: bonds (distance) C4'-P energy: -53.660 bonds (distance) P-C4' energy: -58.433 flat angles C4'-P-C4' energy: -53.759 flat angles P-C4'-P energy: -40.501 tors. eta vs tors. theta energy: -56.211 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: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -754.555257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.555257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.555257 (E_RNA) where: Base-Base interactions energy: -491.234 where: short stacking energy: -230.191 Base-Backbone interact. energy: -0.803 local terms energy: -262.518073 where: bonds (distance) C4'-P energy: -49.476 bonds (distance) P-C4' energy: -55.211 flat angles C4'-P-C4' energy: -54.644 flat angles P-C4'-P energy: -38.794 tors. eta vs tors. theta energy: -64.393 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: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -776.886085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.886085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.886085 (E_RNA) where: Base-Base interactions energy: -517.278 where: short stacking energy: -219.897 Base-Backbone interact. energy: -0.047 local terms energy: -259.561417 where: bonds (distance) C4'-P energy: -54.094 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -62.705 flat angles P-C4'-P energy: -39.648 tors. eta vs tors. theta energy: -57.759 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: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -690.831403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.831403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.831403 (E_RNA) where: Base-Base interactions energy: -473.014 where: short stacking energy: -218.865 Base-Backbone interact. energy: -0.593 local terms energy: -217.223708 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -45.084 flat angles P-C4'-P energy: -33.260 tors. eta vs tors. theta energy: -49.783 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: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -658.159210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.159210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.159210 (E_RNA) where: Base-Base interactions energy: -434.856 where: short stacking energy: -206.028 Base-Backbone interact. energy: 1.394 local terms energy: -224.697541 where: bonds (distance) C4'-P energy: -53.373 bonds (distance) P-C4' energy: -52.192 flat angles C4'-P-C4' energy: -41.360 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -46.595 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: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -533.267254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.267254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.267254 (E_RNA) where: Base-Base interactions energy: -329.673 where: short stacking energy: -149.263 Base-Backbone interact. energy: -1.882 local terms energy: -201.711491 where: bonds (distance) C4'-P energy: -51.999 bonds (distance) P-C4' energy: -43.234 flat angles C4'-P-C4' energy: -45.596 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -23.162 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: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -343.180840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.180840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.180840 (E_RNA) where: Base-Base interactions energy: -162.165 where: short stacking energy: -103.213 Base-Backbone interact. energy: -0.721 local terms energy: -180.294910 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -50.973 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -9.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -417.593706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.593706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.593706 (E_RNA) where: Base-Base interactions energy: -234.021 where: short stacking energy: -114.204 Base-Backbone interact. energy: 0.576 local terms energy: -184.149242 where: bonds (distance) C4'-P energy: -56.463 bonds (distance) P-C4' energy: -39.770 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -15.958 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: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -915.250083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.250083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.250083 (E_RNA) where: Base-Base interactions energy: -624.217 where: short stacking energy: -297.629 Base-Backbone interact. energy: -0.567 local terms energy: -290.465446 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -55.755 flat angles C4'-P-C4' energy: -60.299 flat angles P-C4'-P energy: -45.607 tors. eta vs tors. theta energy: -86.121 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: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -890.006143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.006143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.006143 (E_RNA) where: Base-Base interactions energy: -610.963 where: short stacking energy: -271.736 Base-Backbone interact. energy: -1.226 local terms energy: -277.817828 where: bonds (distance) C4'-P energy: -49.990 bonds (distance) P-C4' energy: -55.892 flat angles C4'-P-C4' energy: -63.601 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -71.874 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: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -779.317797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.317797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.317797 (E_RNA) where: Base-Base interactions energy: -531.842 where: short stacking energy: -223.773 Base-Backbone interact. energy: -1.937 local terms energy: -245.539205 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -53.779 flat angles C4'-P-C4' energy: -55.936 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -55.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -741.138252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.138252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.138252 (E_RNA) where: Base-Base interactions energy: -486.216 where: short stacking energy: -223.470 Base-Backbone interact. energy: 0.355 local terms energy: -255.276452 where: bonds (distance) C4'-P energy: -58.353 bonds (distance) P-C4' energy: -47.974 flat angles C4'-P-C4' energy: -50.635 flat angles P-C4'-P energy: -36.075 tors. eta vs tors. theta energy: -62.240 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: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -760.623185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.623185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.623185 (E_RNA) where: Base-Base interactions energy: -507.234 where: short stacking energy: -228.776 Base-Backbone interact. energy: -1.442 local terms energy: -251.946898 where: bonds (distance) C4'-P energy: -50.343 bonds (distance) P-C4' energy: -48.891 flat angles C4'-P-C4' energy: -51.835 flat angles P-C4'-P energy: -38.883 tors. eta vs tors. theta energy: -61.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -688.158520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.158520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.158520 (E_RNA) where: Base-Base interactions energy: -461.035 where: short stacking energy: -214.278 Base-Backbone interact. energy: 0.578 local terms energy: -227.701939 where: bonds (distance) C4'-P energy: -36.829 bonds (distance) P-C4' energy: -57.325 flat angles C4'-P-C4' energy: -50.099 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -638.853240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.853240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.853240 (E_RNA) where: Base-Base interactions energy: -433.027 where: short stacking energy: -191.365 Base-Backbone interact. energy: 4.329 local terms energy: -210.154950 where: bonds (distance) C4'-P energy: -40.515 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -54.611 flat angles P-C4'-P energy: -35.367 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -517.856358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.856358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.856358 (E_RNA) where: Base-Base interactions energy: -336.989 where: short stacking energy: -144.027 Base-Backbone interact. energy: -0.446 local terms energy: -180.421237 where: bonds (distance) C4'-P energy: -48.757 bonds (distance) P-C4' energy: -42.706 flat angles C4'-P-C4' energy: -47.703 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -12.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -451.205051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.205051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.205051 (E_RNA) where: Base-Base interactions energy: -274.941 where: short stacking energy: -117.244 Base-Backbone interact. energy: 1.544 local terms energy: -177.807813 where: bonds (distance) C4'-P energy: -48.538 bonds (distance) P-C4' energy: -49.515 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -15.263 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: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -329.683880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.683880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.683880 (E_RNA) where: Base-Base interactions energy: -166.608 where: short stacking energy: -95.461 Base-Backbone interact. energy: 2.946 local terms energy: -166.021887 where: bonds (distance) C4'-P energy: -49.612 bonds (distance) P-C4' energy: -38.186 flat angles C4'-P-C4' energy: -47.390 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -9.201 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: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -892.669434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.669434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.669434 (E_RNA) where: Base-Base interactions energy: -603.492 where: short stacking energy: -299.229 Base-Backbone interact. energy: -1.140 local terms energy: -288.037754 where: bonds (distance) C4'-P energy: -49.046 bonds (distance) P-C4' energy: -54.926 flat angles C4'-P-C4' energy: -61.867 flat angles P-C4'-P energy: -39.244 tors. eta vs tors. theta energy: -82.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -888.940854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.940854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.940854 (E_RNA) where: Base-Base interactions energy: -609.747 where: short stacking energy: -273.583 Base-Backbone interact. energy: -1.752 local terms energy: -277.441376 where: bonds (distance) C4'-P energy: -52.577 bonds (distance) P-C4' energy: -51.219 flat angles C4'-P-C4' energy: -55.420 flat angles P-C4'-P energy: -38.310 tors. eta vs tors. theta energy: -79.915 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: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -807.536670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.536670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.536670 (E_RNA) where: Base-Base interactions energy: -558.371 where: short stacking energy: -238.546 Base-Backbone interact. energy: -2.502 local terms energy: -246.663020 where: bonds (distance) C4'-P energy: -49.129 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -55.553 flat angles P-C4'-P energy: -37.433 tors. eta vs tors. theta energy: -62.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -799.428989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.428989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.428989 (E_RNA) where: Base-Base interactions energy: -544.700 where: short stacking energy: -249.186 Base-Backbone interact. energy: -1.829 local terms energy: -252.900737 where: bonds (distance) C4'-P energy: -39.781 bonds (distance) P-C4' energy: -48.588 flat angles C4'-P-C4' energy: -55.450 flat angles P-C4'-P energy: -40.427 tors. eta vs tors. theta energy: -68.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -745.831583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.831583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.831583 (E_RNA) where: Base-Base interactions energy: -502.290 where: short stacking energy: -253.288 Base-Backbone interact. energy: -2.222 local terms energy: -241.320006 where: bonds (distance) C4'-P energy: -52.848 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -52.180 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -60.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -759.271356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.271356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.271356 (E_RNA) where: Base-Base interactions energy: -509.448 where: short stacking energy: -235.870 Base-Backbone interact. energy: -2.081 local terms energy: -247.742545 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -50.236 flat angles C4'-P-C4' energy: -58.501 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -65.270 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: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -606.941986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.941986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.941986 (E_RNA) where: Base-Base interactions energy: -398.066 where: short stacking energy: -172.946 Base-Backbone interact. energy: 1.140 local terms energy: -210.016529 where: bonds (distance) C4'-P energy: -38.026 bonds (distance) P-C4' energy: -50.622 flat angles C4'-P-C4' energy: -49.851 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -529.971186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.971186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.971186 (E_RNA) where: Base-Base interactions energy: -342.900 where: short stacking energy: -160.919 Base-Backbone interact. energy: 1.495 local terms energy: -188.566502 where: bonds (distance) C4'-P energy: -35.281 bonds (distance) P-C4' energy: -40.090 flat angles C4'-P-C4' energy: -47.682 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -35.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -440.365012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.365012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.365012 (E_RNA) where: Base-Base interactions energy: -274.555 where: short stacking energy: -112.509 Base-Backbone interact. energy: 3.358 local terms energy: -169.168090 where: bonds (distance) C4'-P energy: -47.158 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -29.313 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: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -358.121507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.121507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.121507 (E_RNA) where: Base-Base interactions energy: -198.803 where: short stacking energy: -116.724 Base-Backbone interact. energy: -0.543 local terms energy: -158.775637 where: bonds (distance) C4'-P energy: -33.910 bonds (distance) P-C4' energy: -46.193 flat angles C4'-P-C4' energy: -41.745 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -6.791 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: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -896.919136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.919136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.919136 (E_RNA) where: Base-Base interactions energy: -616.911 where: short stacking energy: -269.089 Base-Backbone interact. energy: -1.311 local terms energy: -278.697764 where: bonds (distance) C4'-P energy: -45.622 bonds (distance) P-C4' energy: -54.188 flat angles C4'-P-C4' energy: -61.675 flat angles P-C4'-P energy: -41.645 tors. eta vs tors. theta energy: -75.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -917.009928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.009928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.009928 (E_RNA) where: Base-Base interactions energy: -618.643 where: short stacking energy: -285.228 Base-Backbone interact. energy: 1.512 local terms energy: -299.879679 where: bonds (distance) C4'-P energy: -51.500 bonds (distance) P-C4' energy: -54.861 flat angles C4'-P-C4' energy: -64.450 flat angles P-C4'-P energy: -42.115 tors. eta vs tors. theta energy: -86.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -827.859047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.859047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.859047 (E_RNA) where: Base-Base interactions energy: -550.496 where: short stacking energy: -239.304 Base-Backbone interact. energy: -0.676 local terms energy: -276.686881 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -55.941 flat angles C4'-P-C4' energy: -63.074 flat angles P-C4'-P energy: -45.358 tors. eta vs tors. theta energy: -65.852 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: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -738.782780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.782780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.782780 (E_RNA) where: Base-Base interactions energy: -494.480 where: short stacking energy: -187.722 Base-Backbone interact. energy: -0.954 local terms energy: -243.349316 where: bonds (distance) C4'-P energy: -53.409 bonds (distance) P-C4' energy: -54.751 flat angles C4'-P-C4' energy: -43.058 flat angles P-C4'-P energy: -41.061 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -782.982390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.982390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.982390 (E_RNA) where: Base-Base interactions energy: -527.653 where: short stacking energy: -262.847 Base-Backbone interact. energy: -0.053 local terms energy: -255.276028 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -45.932 flat angles C4'-P-C4' energy: -53.848 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -80.122 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: 36 Temperature: 1.150000 Total energy: -708.740161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.740161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.740161 (E_RNA) where: Base-Base interactions energy: -475.671 where: short stacking energy: -219.095 Base-Backbone interact. energy: -1.809 local terms energy: -231.260708 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -56.614 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -58.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -598.236077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.236077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.236077 (E_RNA) where: Base-Base interactions energy: -396.720 where: short stacking energy: -179.964 Base-Backbone interact. energy: -2.830 local terms energy: -198.685946 where: bonds (distance) C4'-P energy: -49.237 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -48.204 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -36.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -558.337788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.337788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.337788 (E_RNA) where: Base-Base interactions energy: -363.598 where: short stacking energy: -169.947 Base-Backbone interact. energy: 0.731 local terms energy: -195.470911 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -45.199 flat angles C4'-P-C4' energy: -53.152 flat angles P-C4'-P energy: -30.953 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: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -433.352519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.352519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.352519 (E_RNA) where: Base-Base interactions energy: -271.138 where: short stacking energy: -140.532 Base-Backbone interact. energy: 6.318 local terms energy: -168.532113 where: bonds (distance) C4'-P energy: -46.227 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -53.245 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -15.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -338.696902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.696902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.696902 (E_RNA) where: Base-Base interactions energy: -170.508 where: short stacking energy: -92.913 Base-Backbone interact. energy: 1.752 local terms energy: -169.941243 where: bonds (distance) C4'-P energy: -46.583 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -47.045 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -4.975 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: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -910.147124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.147124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.147124 (E_RNA) where: Base-Base interactions energy: -635.517 where: short stacking energy: -271.256 Base-Backbone interact. energy: -0.445 local terms energy: -274.184621 where: bonds (distance) C4'-P energy: -50.781 bonds (distance) P-C4' energy: -54.370 flat angles C4'-P-C4' energy: -59.836 flat angles P-C4'-P energy: -38.179 tors. eta vs tors. theta energy: -71.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -897.325217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.325217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.325217 (E_RNA) where: Base-Base interactions energy: -597.912 where: short stacking energy: -284.448 Base-Backbone interact. energy: -1.042 local terms energy: -298.371277 where: bonds (distance) C4'-P energy: -55.657 bonds (distance) P-C4' energy: -57.049 flat angles C4'-P-C4' energy: -59.545 flat angles P-C4'-P energy: -42.428 tors. eta vs tors. theta energy: -83.692 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: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -823.593417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.593417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.593417 (E_RNA) where: Base-Base interactions energy: -569.321 where: short stacking energy: -254.516 Base-Backbone interact. energy: 1.310 local terms energy: -255.582668 where: bonds (distance) C4'-P energy: -49.436 bonds (distance) P-C4' energy: -49.313 flat angles C4'-P-C4' energy: -58.084 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -67.689 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: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -771.692009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.692009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.692009 (E_RNA) where: Base-Base interactions energy: -507.328 where: short stacking energy: -250.292 Base-Backbone interact. energy: 1.769 local terms energy: -266.132171 where: bonds (distance) C4'-P energy: -51.649 bonds (distance) P-C4' energy: -55.781 flat angles C4'-P-C4' energy: -57.130 flat angles P-C4'-P energy: -40.895 tors. eta vs tors. theta energy: -60.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -731.174305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.174305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.174305 (E_RNA) where: Base-Base interactions energy: -495.317 where: short stacking energy: -217.713 Base-Backbone interact. energy: -3.498 local terms energy: -232.358555 where: bonds (distance) C4'-P energy: -40.972 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -53.333 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -59.052 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: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -672.007542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.007542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.007542 (E_RNA) where: Base-Base interactions energy: -457.555 where: short stacking energy: -211.469 Base-Backbone interact. energy: -1.233 local terms energy: -213.219821 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -47.624 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -55.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -667.576500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.576500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.576500 (E_RNA) where: Base-Base interactions energy: -437.586 where: short stacking energy: -185.656 Base-Backbone interact. energy: -0.675 local terms energy: -229.315473 where: bonds (distance) C4'-P energy: -53.524 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -50.760 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -518.982491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.982491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.982491 (E_RNA) where: Base-Base interactions energy: -326.745 where: short stacking energy: -149.902 Base-Backbone interact. energy: -0.547 local terms energy: -191.689761 where: bonds (distance) C4'-P energy: -47.363 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -28.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -417.770548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.770548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.770548 (E_RNA) where: Base-Base interactions energy: -244.697 where: short stacking energy: -116.234 Base-Backbone interact. energy: 2.921 local terms energy: -175.994644 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -56.110 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -16.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -322.812866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.812866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.812866 (E_RNA) where: Base-Base interactions energy: -191.174 where: short stacking energy: -96.167 Base-Backbone interact. energy: -0.053 local terms energy: -131.586681 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: 0.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -903.013688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.013688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.013688 (E_RNA) where: Base-Base interactions energy: -620.473 where: short stacking energy: -284.531 Base-Backbone interact. energy: -1.761 local terms energy: -280.780029 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -65.577 flat angles P-C4'-P energy: -42.351 tors. eta vs tors. theta energy: -73.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -880.949996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.949996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.949996 (E_RNA) where: Base-Base interactions energy: -601.247 where: short stacking energy: -281.073 Base-Backbone interact. energy: -1.201 local terms energy: -278.501532 where: bonds (distance) C4'-P energy: -52.935 bonds (distance) P-C4' energy: -48.983 flat angles C4'-P-C4' energy: -58.432 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -86.617 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: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -814.869595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.869595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.869595 (E_RNA) where: Base-Base interactions energy: -558.558 where: short stacking energy: -269.112 Base-Backbone interact. energy: 1.994 local terms energy: -258.306064 where: bonds (distance) C4'-P energy: -46.824 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -52.705 flat angles P-C4'-P energy: -39.027 tors. eta vs tors. theta energy: -72.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -781.011700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.011700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.011700 (E_RNA) where: Base-Base interactions energy: -518.660 where: short stacking energy: -250.843 Base-Backbone interact. energy: 0.377 local terms energy: -262.728408 where: bonds (distance) C4'-P energy: -49.050 bonds (distance) P-C4' energy: -54.376 flat angles C4'-P-C4' energy: -51.720 flat angles P-C4'-P energy: -35.296 tors. eta vs tors. theta energy: -72.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -724.834387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.834387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.834387 (E_RNA) where: Base-Base interactions energy: -479.239 where: short stacking energy: -227.098 Base-Backbone interact. energy: -0.306 local terms energy: -245.289407 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -52.256 flat angles C4'-P-C4' energy: -47.224 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -65.459 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: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -723.044378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.044378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.044378 (E_RNA) where: Base-Base interactions energy: -489.374 where: short stacking energy: -210.124 Base-Backbone interact. energy: -0.092 local terms energy: -233.578368 where: bonds (distance) C4'-P energy: -53.415 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -46.078 flat angles P-C4'-P energy: -37.232 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -631.159940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.159940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.159940 (E_RNA) where: Base-Base interactions energy: -415.090 where: short stacking energy: -183.328 Base-Backbone interact. energy: -0.828 local terms energy: -215.242442 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -53.750 flat angles P-C4'-P energy: -40.299 tors. eta vs tors. theta energy: -32.925 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: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -514.052417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.052417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.052417 (E_RNA) where: Base-Base interactions energy: -330.834 where: short stacking energy: -143.269 Base-Backbone interact. energy: 0.905 local terms energy: -184.122688 where: bonds (distance) C4'-P energy: -46.140 bonds (distance) P-C4' energy: -49.005 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -24.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -430.185265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.185265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.185265 (E_RNA) where: Base-Base interactions energy: -248.187 where: short stacking energy: -110.718 Base-Backbone interact. energy: -2.059 local terms energy: -179.939748 where: bonds (distance) C4'-P energy: -50.287 bonds (distance) P-C4' energy: -49.303 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -3.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -315.615537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.615537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.615537 (E_RNA) where: Base-Base interactions energy: -155.600 where: short stacking energy: -80.538 Base-Backbone interact. energy: -0.879 local terms energy: -159.137011 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -55.164 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -6.795 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: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -914.719102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.719102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.719102 (E_RNA) where: Base-Base interactions energy: -621.490 where: short stacking energy: -271.389 Base-Backbone interact. energy: -2.711 local terms energy: -290.517489 where: bonds (distance) C4'-P energy: -55.985 bonds (distance) P-C4' energy: -58.570 flat angles C4'-P-C4' energy: -59.199 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -83.010 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: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -883.628342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.628342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.628342 (E_RNA) where: Base-Base interactions energy: -592.690 where: short stacking energy: -286.427 Base-Backbone interact. energy: 0.359 local terms energy: -291.297776 where: bonds (distance) C4'-P energy: -51.534 bonds (distance) P-C4' energy: -62.320 flat angles C4'-P-C4' energy: -62.150 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -77.468 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: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -852.117379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.117379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.117379 (E_RNA) where: Base-Base interactions energy: -576.891 where: short stacking energy: -271.420 Base-Backbone interact. energy: -0.864 local terms energy: -274.362296 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -50.060 flat angles C4'-P-C4' energy: -62.423 flat angles P-C4'-P energy: -36.320 tors. eta vs tors. theta energy: -78.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -799.586896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.586896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.586896 (E_RNA) where: Base-Base interactions energy: -553.155 where: short stacking energy: -243.223 Base-Backbone interact. energy: -1.176 local terms energy: -245.256084 where: bonds (distance) C4'-P energy: -44.644 bonds (distance) P-C4' energy: -50.865 flat angles C4'-P-C4' energy: -54.951 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -67.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -707.710607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.710607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.710607 (E_RNA) where: Base-Base interactions energy: -465.678 where: short stacking energy: -226.959 Base-Backbone interact. energy: -0.057 local terms energy: -241.976286 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -52.845 flat angles C4'-P-C4' energy: -59.362 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -56.216 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: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -655.286957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.286957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.286957 (E_RNA) where: Base-Base interactions energy: -443.573 where: short stacking energy: -191.642 Base-Backbone interact. energy: 0.080 local terms energy: -211.794142 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -46.779 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -39.773 tors. eta vs tors. theta energy: -42.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -641.376586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.376586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.376586 (E_RNA) where: Base-Base interactions energy: -444.029 where: short stacking energy: -191.985 Base-Backbone interact. energy: -0.839 local terms energy: -196.509355 where: bonds (distance) C4'-P energy: -48.206 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -43.234 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -34.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -548.352692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.352692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.352692 (E_RNA) where: Base-Base interactions energy: -362.645 where: short stacking energy: -157.476 Base-Backbone interact. energy: -1.533 local terms energy: -184.174639 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -49.969 flat angles P-C4'-P energy: -30.729 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: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -423.434382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.434382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.434382 (E_RNA) where: Base-Base interactions energy: -248.854 where: short stacking energy: -122.344 Base-Backbone interact. energy: 2.338 local terms energy: -176.918763 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -35.493 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: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -329.178699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.178699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.178699 (E_RNA) where: Base-Base interactions energy: -162.157 where: short stacking energy: -93.583 Base-Backbone interact. energy: -0.554 local terms energy: -166.467496 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -39.199 flat angles C4'-P-C4' energy: -36.564 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -11.891 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: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -906.437689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.437689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.437689 (E_RNA) where: Base-Base interactions energy: -635.641 where: short stacking energy: -261.189 Base-Backbone interact. energy: -0.968 local terms energy: -269.828853 where: bonds (distance) C4'-P energy: -45.622 bonds (distance) P-C4' energy: -54.641 flat angles C4'-P-C4' energy: -61.244 flat angles P-C4'-P energy: -31.841 tors. eta vs tors. theta energy: -76.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -886.911126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.911126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.911126 (E_RNA) where: Base-Base interactions energy: -590.151 where: short stacking energy: -289.032 Base-Backbone interact. energy: 0.886 local terms energy: -297.645473 where: bonds (distance) C4'-P energy: -51.777 bonds (distance) P-C4' energy: -60.278 flat angles C4'-P-C4' energy: -58.822 flat angles P-C4'-P energy: -42.566 tors. eta vs tors. theta energy: -84.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -826.833042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.833042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.833042 (E_RNA) where: Base-Base interactions energy: -559.359 where: short stacking energy: -249.045 Base-Backbone interact. energy: -0.281 local terms energy: -267.192671 where: bonds (distance) C4'-P energy: -48.905 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -55.673 flat angles P-C4'-P energy: -41.984 tors. eta vs tors. theta energy: -74.037 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: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -796.323320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.323320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.323320 (E_RNA) where: Base-Base interactions energy: -529.504 where: short stacking energy: -240.206 Base-Backbone interact. energy: -0.396 local terms energy: -266.423535 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -54.994 flat angles C4'-P-C4' energy: -59.081 flat angles P-C4'-P energy: -40.276 tors. eta vs tors. theta energy: -67.197 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: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -671.108629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.108629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.108629 (E_RNA) where: Base-Base interactions energy: -439.710 where: short stacking energy: -176.105 Base-Backbone interact. energy: -1.687 local terms energy: -229.711342 where: bonds (distance) C4'-P energy: -40.468 bonds (distance) P-C4' energy: -53.711 flat angles C4'-P-C4' energy: -52.902 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -44.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -683.499894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.499894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.499894 (E_RNA) where: Base-Base interactions energy: -465.362 where: short stacking energy: -220.108 Base-Backbone interact. energy: 0.056 local terms energy: -218.194151 where: bonds (distance) C4'-P energy: -51.958 bonds (distance) P-C4' energy: -35.122 flat angles C4'-P-C4' energy: -46.272 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -59.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -631.754762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.754762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.754762 (E_RNA) where: Base-Base interactions energy: -426.266 where: short stacking energy: -187.463 Base-Backbone interact. energy: -0.500 local terms energy: -204.988920 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -47.859 flat angles C4'-P-C4' energy: -58.008 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -33.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -544.626254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.626254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.626254 (E_RNA) where: Base-Base interactions energy: -347.434 where: short stacking energy: -164.802 Base-Backbone interact. energy: 2.701 local terms energy: -199.892616 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -49.830 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -33.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -420.394834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.394834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.394834 (E_RNA) where: Base-Base interactions energy: -259.490 where: short stacking energy: -141.074 Base-Backbone interact. energy: -0.103 local terms energy: -160.801434 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -45.565 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -27.199 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: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -349.636524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.636524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.636524 (E_RNA) where: Base-Base interactions energy: -196.236 where: short stacking energy: -120.973 Base-Backbone interact. energy: -0.901 local terms energy: -152.500221 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -49.042 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -9.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -911.043698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.043698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.043698 (E_RNA) where: Base-Base interactions energy: -604.985 where: short stacking energy: -252.283 Base-Backbone interact. energy: -0.981 local terms energy: -305.077874 where: bonds (distance) C4'-P energy: -59.091 bonds (distance) P-C4' energy: -56.471 flat angles C4'-P-C4' energy: -64.936 flat angles P-C4'-P energy: -44.068 tors. eta vs tors. theta energy: -80.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -894.855490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.855490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.855490 (E_RNA) where: Base-Base interactions energy: -601.027 where: short stacking energy: -286.438 Base-Backbone interact. energy: -1.993 local terms energy: -291.834964 where: bonds (distance) C4'-P energy: -50.464 bonds (distance) P-C4' energy: -56.974 flat angles C4'-P-C4' energy: -59.144 flat angles P-C4'-P energy: -42.430 tors. eta vs tors. theta energy: -82.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -829.333210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.333210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.333210 (E_RNA) where: Base-Base interactions energy: -580.102 where: short stacking energy: -247.288 Base-Backbone interact. energy: -0.477 local terms energy: -248.754075 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -50.640 flat angles C4'-P-C4' energy: -53.823 flat angles P-C4'-P energy: -42.976 tors. eta vs tors. theta energy: -70.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -803.008277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.008277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.008277 (E_RNA) where: Base-Base interactions energy: -552.150 where: short stacking energy: -247.114 Base-Backbone interact. energy: -0.217 local terms energy: -250.640940 where: bonds (distance) C4'-P energy: -58.805 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -47.873 flat angles P-C4'-P energy: -36.673 tors. eta vs tors. theta energy: -69.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -672.181439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.181439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.181439 (E_RNA) where: Base-Base interactions energy: -460.224 where: short stacking energy: -202.559 Base-Backbone interact. energy: -0.441 local terms energy: -211.516496 where: bonds (distance) C4'-P energy: -49.724 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -54.606 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -41.924 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: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -658.904714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.904714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.904714 (E_RNA) where: Base-Base interactions energy: -450.828 where: short stacking energy: -195.922 Base-Backbone interact. energy: -0.788 local terms energy: -207.288864 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -37.300 flat angles C4'-P-C4' energy: -52.395 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -45.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -678.438383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.438383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.438383 (E_RNA) where: Base-Base interactions energy: -442.622 where: short stacking energy: -203.124 Base-Backbone interact. energy: -2.542 local terms energy: -233.274086 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -51.584 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -60.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -533.651272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.651272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.651272 (E_RNA) where: Base-Base interactions energy: -336.432 where: short stacking energy: -150.880 Base-Backbone interact. energy: -1.231 local terms energy: -195.988897 where: bonds (distance) C4'-P energy: -48.928 bonds (distance) P-C4' energy: -44.900 flat angles C4'-P-C4' energy: -43.717 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -30.289 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: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -452.604320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.604320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.604320 (E_RNA) where: Base-Base interactions energy: -261.958 where: short stacking energy: -117.317 Base-Backbone interact. energy: -1.236 local terms energy: -189.411070 where: bonds (distance) C4'-P energy: -52.552 bonds (distance) P-C4' energy: -60.207 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -21.443 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: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -322.042057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.042057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.042057 (E_RNA) where: Base-Base interactions energy: -176.430 where: short stacking energy: -105.185 Base-Backbone interact. energy: -0.019 local terms energy: -145.593151 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: 2.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -927.332904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.332904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.332904 (E_RNA) where: Base-Base interactions energy: -657.889 where: short stacking energy: -273.206 Base-Backbone interact. energy: -0.694 local terms energy: -268.750196 where: bonds (distance) C4'-P energy: -48.641 bonds (distance) P-C4' energy: -50.091 flat angles C4'-P-C4' energy: -57.527 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -77.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -887.441157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.441157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.441157 (E_RNA) where: Base-Base interactions energy: -598.838 where: short stacking energy: -286.274 Base-Backbone interact. energy: -1.029 local terms energy: -287.574544 where: bonds (distance) C4'-P energy: -47.299 bonds (distance) P-C4' energy: -56.305 flat angles C4'-P-C4' energy: -58.266 flat angles P-C4'-P energy: -44.802 tors. eta vs tors. theta energy: -80.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -827.154072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.154072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.154072 (E_RNA) where: Base-Base interactions energy: -560.699 where: short stacking energy: -262.200 Base-Backbone interact. energy: -0.085 local terms energy: -266.369674 where: bonds (distance) C4'-P energy: -51.879 bonds (distance) P-C4' energy: -55.809 flat angles C4'-P-C4' energy: -49.157 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -75.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -790.853839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.853839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.853839 (E_RNA) where: Base-Base interactions energy: -522.128 where: short stacking energy: -248.920 Base-Backbone interact. energy: -0.073 local terms energy: -268.652899 where: bonds (distance) C4'-P energy: -51.456 bonds (distance) P-C4' energy: -55.094 flat angles C4'-P-C4' energy: -55.581 flat angles P-C4'-P energy: -39.817 tors. eta vs tors. theta energy: -66.704 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: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -730.380276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.380276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.380276 (E_RNA) where: Base-Base interactions energy: -496.937 where: short stacking energy: -200.949 Base-Backbone interact. energy: -1.265 local terms energy: -232.177919 where: bonds (distance) C4'-P energy: -45.797 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -58.484 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -54.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -697.685107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.685107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.685107 (E_RNA) where: Base-Base interactions energy: -474.134 where: short stacking energy: -213.223 Base-Backbone interact. energy: -0.055 local terms energy: -223.496308 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -51.271 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: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -619.171665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.171665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.171665 (E_RNA) where: Base-Base interactions energy: -393.391 where: short stacking energy: -178.473 Base-Backbone interact. energy: -0.302 local terms energy: -225.479308 where: bonds (distance) C4'-P energy: -49.785 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -47.968 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -43.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -555.808380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.808380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.808380 (E_RNA) where: Base-Base interactions energy: -362.473 where: short stacking energy: -165.478 Base-Backbone interact. energy: -2.115 local terms energy: -191.220064 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -48.438 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -32.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -484.535005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.535005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.535005 (E_RNA) where: Base-Base interactions energy: -313.149 where: short stacking energy: -143.853 Base-Backbone interact. energy: -0.337 local terms energy: -171.049278 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -36.477 flat angles C4'-P-C4' energy: -39.407 flat angles P-C4'-P energy: -33.963 tors. eta vs tors. theta energy: -21.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -345.951720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.951720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.951720 (E_RNA) where: Base-Base interactions energy: -205.095 where: short stacking energy: -106.322 Base-Backbone interact. energy: 0.554 local terms energy: -141.410484 where: bonds (distance) C4'-P energy: -33.172 bonds (distance) P-C4' energy: -46.440 flat angles C4'-P-C4' energy: -44.084 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: 1.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -919.116231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.116231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.116231 (E_RNA) where: Base-Base interactions energy: -619.425 where: short stacking energy: -259.430 Base-Backbone interact. energy: -1.479 local terms energy: -298.211643 where: bonds (distance) C4'-P energy: -62.017 bonds (distance) P-C4' energy: -60.147 flat angles C4'-P-C4' energy: -56.317 flat angles P-C4'-P energy: -37.729 tors. eta vs tors. theta energy: -82.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -865.636068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.636068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.636068 (E_RNA) where: Base-Base interactions energy: -590.334 where: short stacking energy: -261.291 Base-Backbone interact. energy: -0.422 local terms energy: -274.880117 where: bonds (distance) C4'-P energy: -52.447 bonds (distance) P-C4' energy: -55.202 flat angles C4'-P-C4' energy: -61.281 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -71.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -880.265389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.265389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.265389 (E_RNA) where: Base-Base interactions energy: -599.414 where: short stacking energy: -282.120 Base-Backbone interact. energy: -2.065 local terms energy: -278.787062 where: bonds (distance) C4'-P energy: -49.119 bonds (distance) P-C4' energy: -51.925 flat angles C4'-P-C4' energy: -55.469 flat angles P-C4'-P energy: -38.014 tors. eta vs tors. theta energy: -84.261 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: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -800.644697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.644697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.644697 (E_RNA) where: Base-Base interactions energy: -539.575 where: short stacking energy: -244.711 Base-Backbone interact. energy: -1.015 local terms energy: -260.053824 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -56.457 flat angles P-C4'-P energy: -42.043 tors. eta vs tors. theta energy: -72.421 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: 43 Temperature: 1.100000 Total energy: -751.726575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.726575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.726575 (E_RNA) where: Base-Base interactions energy: -510.614 where: short stacking energy: -209.663 Base-Backbone interact. energy: 0.092 local terms energy: -241.204301 where: bonds (distance) C4'-P energy: -47.234 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -54.552 flat angles P-C4'-P energy: -42.094 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -665.363039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.363039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.363039 (E_RNA) where: Base-Base interactions energy: -459.790 where: short stacking energy: -191.688 Base-Backbone interact. energy: -1.872 local terms energy: -203.701572 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -54.937 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -43.003 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: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -619.395277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.395277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.395277 (E_RNA) where: Base-Base interactions energy: -413.803 where: short stacking energy: -181.387 Base-Backbone interact. energy: -2.088 local terms energy: -203.504279 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -569.708845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.708845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.708845 (E_RNA) where: Base-Base interactions energy: -374.336 where: short stacking energy: -173.213 Base-Backbone interact. energy: 3.616 local terms energy: -198.989134 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -55.184 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -26.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -477.258420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.258420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.258420 (E_RNA) where: Base-Base interactions energy: -288.899 where: short stacking energy: -144.112 Base-Backbone interact. energy: 1.581 local terms energy: -189.940037 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -44.938 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -25.305 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: 43 Temperature: 1.350000 Total energy: -355.002256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.002256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.002256 (E_RNA) where: Base-Base interactions energy: -196.227 where: short stacking energy: -92.305 Base-Backbone interact. energy: -1.075 local terms energy: -157.700295 where: bonds (distance) C4'-P energy: -49.736 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -6.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -942.316334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.316334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.316334 (E_RNA) where: Base-Base interactions energy: -654.145 where: short stacking energy: -250.872 Base-Backbone interact. energy: -2.038 local terms energy: -286.133681 where: bonds (distance) C4'-P energy: -58.854 bonds (distance) P-C4' energy: -53.979 flat angles C4'-P-C4' energy: -55.832 flat angles P-C4'-P energy: -38.983 tors. eta vs tors. theta energy: -78.485 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: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -856.869921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.869921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.869921 (E_RNA) where: Base-Base interactions energy: -577.808 where: short stacking energy: -263.063 Base-Backbone interact. energy: -0.278 local terms energy: -278.784594 where: bonds (distance) C4'-P energy: -57.587 bonds (distance) P-C4' energy: -54.114 flat angles C4'-P-C4' energy: -58.323 flat angles P-C4'-P energy: -31.985 tors. eta vs tors. theta energy: -76.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -872.222935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.222935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.222935 (E_RNA) where: Base-Base interactions energy: -584.888 where: short stacking energy: -268.707 Base-Backbone interact. energy: -0.894 local terms energy: -286.440634 where: bonds (distance) C4'-P energy: -52.832 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -57.813 flat angles P-C4'-P energy: -44.972 tors. eta vs tors. theta energy: -84.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -815.571196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.571196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.571196 (E_RNA) where: Base-Base interactions energy: -558.762 where: short stacking energy: -238.426 Base-Backbone interact. energy: -1.409 local terms energy: -255.400120 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -56.573 flat angles C4'-P-C4' energy: -49.568 flat angles P-C4'-P energy: -39.323 tors. eta vs tors. theta energy: -65.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -730.551602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.551602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.551602 (E_RNA) where: Base-Base interactions energy: -485.456 where: short stacking energy: -204.479 Base-Backbone interact. energy: 1.359 local terms energy: -246.454754 where: bonds (distance) C4'-P energy: -50.937 bonds (distance) P-C4' energy: -55.161 flat angles C4'-P-C4' energy: -55.892 flat angles P-C4'-P energy: -41.064 tors. eta vs tors. theta energy: -43.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -661.741255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.741255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.741255 (E_RNA) where: Base-Base interactions energy: -443.901 where: short stacking energy: -203.398 Base-Backbone interact. energy: -1.598 local terms energy: -216.242958 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -44.921 flat angles C4'-P-C4' energy: -48.751 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -596.893140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.893140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.893140 (E_RNA) where: Base-Base interactions energy: -390.699 where: short stacking energy: -173.921 Base-Backbone interact. energy: 1.608 local terms energy: -207.802597 where: bonds (distance) C4'-P energy: -50.442 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -39.909 flat angles P-C4'-P energy: -36.892 tors. eta vs tors. theta energy: -32.424 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: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -577.848766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.848766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.848766 (E_RNA) where: Base-Base interactions energy: -367.349 where: short stacking energy: -176.985 Base-Backbone interact. energy: -0.853 local terms energy: -209.647301 where: bonds (distance) C4'-P energy: -47.269 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -49.629 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -420.617756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.617756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.617756 (E_RNA) where: Base-Base interactions energy: -231.483 where: short stacking energy: -117.875 Base-Backbone interact. energy: -0.987 local terms energy: -188.147255 where: bonds (distance) C4'-P energy: -50.882 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -46.716 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -11.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -511.367703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.367703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.367703 (E_RNA) where: Base-Base interactions energy: -321.522 where: short stacking energy: -135.972 Base-Backbone interact. energy: -0.981 local terms energy: -188.864216 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -31.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -951.729939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.729939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.729939 (E_RNA) where: Base-Base interactions energy: -682.599 where: short stacking energy: -270.464 Base-Backbone interact. energy: -0.244 local terms energy: -268.886166 where: bonds (distance) C4'-P energy: -48.843 bonds (distance) P-C4' energy: -48.917 flat angles C4'-P-C4' energy: -56.559 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -81.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -891.379410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.379410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.379410 (E_RNA) where: Base-Base interactions energy: -595.939 where: short stacking energy: -288.744 Base-Backbone interact. energy: -1.143 local terms energy: -294.297315 where: bonds (distance) C4'-P energy: -51.163 bonds (distance) P-C4' energy: -55.822 flat angles C4'-P-C4' energy: -59.722 flat angles P-C4'-P energy: -38.939 tors. eta vs tors. theta energy: -88.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -841.459681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.459681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.459681 (E_RNA) where: Base-Base interactions energy: -585.692 where: short stacking energy: -257.417 Base-Backbone interact. energy: 3.396 local terms energy: -259.163716 where: bonds (distance) C4'-P energy: -57.046 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -56.369 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -68.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -795.928261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.928261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.928261 (E_RNA) where: Base-Base interactions energy: -543.091 where: short stacking energy: -246.224 Base-Backbone interact. energy: -0.579 local terms energy: -252.257999 where: bonds (distance) C4'-P energy: -51.263 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -56.557 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -64.174 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: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -728.199538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.199538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.199538 (E_RNA) where: Base-Base interactions energy: -492.101 where: short stacking energy: -191.989 Base-Backbone interact. energy: -0.704 local terms energy: -235.394211 where: bonds (distance) C4'-P energy: -50.255 bonds (distance) P-C4' energy: -52.873 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -38.076 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -694.603206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.603206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.603206 (E_RNA) where: Base-Base interactions energy: -462.254 where: short stacking energy: -223.738 Base-Backbone interact. energy: -2.205 local terms energy: -230.144527 where: bonds (distance) C4'-P energy: -49.493 bonds (distance) P-C4' energy: -46.035 flat angles C4'-P-C4' energy: -54.612 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -53.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -552.341259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.341259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.341259 (E_RNA) where: Base-Base interactions energy: -360.667 where: short stacking energy: -158.749 Base-Backbone interact. energy: -0.504 local terms energy: -191.170424 where: bonds (distance) C4'-P energy: -51.374 bonds (distance) P-C4' energy: -49.500 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -28.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -517.841606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.841606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.841606 (E_RNA) where: Base-Base interactions energy: -329.032 where: short stacking energy: -161.614 Base-Backbone interact. energy: 0.157 local terms energy: -188.966171 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -51.329 flat angles P-C4'-P energy: -35.693 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: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -397.740749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.740749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.740749 (E_RNA) where: Base-Base interactions energy: -203.932 where: short stacking energy: -104.408 Base-Backbone interact. energy: 2.434 local terms energy: -196.242529 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -50.068 flat angles P-C4'-P energy: -38.516 tors. eta vs tors. theta energy: -19.890 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: 45 Temperature: 1.350000 Total energy: -541.222814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.222814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.222814 (E_RNA) where: Base-Base interactions energy: -373.965 where: short stacking energy: -147.888 Base-Backbone interact. energy: 0.484 local terms energy: -167.742525 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -52.695 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -19.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -943.159716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.159716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.159716 (E_RNA) where: Base-Base interactions energy: -678.161 where: short stacking energy: -278.634 Base-Backbone interact. energy: -0.542 local terms energy: -264.456292 where: bonds (distance) C4'-P energy: -46.774 bonds (distance) P-C4' energy: -47.995 flat angles C4'-P-C4' energy: -60.619 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -77.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -877.168915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.168915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.168915 (E_RNA) where: Base-Base interactions energy: -592.977 where: short stacking energy: -277.693 Base-Backbone interact. energy: -0.551 local terms energy: -283.640280 where: bonds (distance) C4'-P energy: -54.649 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -54.409 flat angles P-C4'-P energy: -42.812 tors. eta vs tors. theta energy: -80.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -824.243191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.243191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.243191 (E_RNA) where: Base-Base interactions energy: -565.562 where: short stacking energy: -263.080 Base-Backbone interact. energy: -0.376 local terms energy: -258.305434 where: bonds (distance) C4'-P energy: -47.084 bonds (distance) P-C4' energy: -51.548 flat angles C4'-P-C4' energy: -50.139 flat angles P-C4'-P energy: -39.670 tors. eta vs tors. theta energy: -69.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -806.584691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.584691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.584691 (E_RNA) where: Base-Base interactions energy: -539.244 where: short stacking energy: -241.550 Base-Backbone interact. energy: -1.049 local terms energy: -266.291998 where: bonds (distance) C4'-P energy: -46.244 bonds (distance) P-C4' energy: -54.102 flat angles C4'-P-C4' energy: -54.873 flat angles P-C4'-P energy: -36.534 tors. eta vs tors. theta energy: -74.539 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: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -748.263343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.263343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.263343 (E_RNA) where: Base-Base interactions energy: -517.710 where: short stacking energy: -232.359 Base-Backbone interact. energy: -1.386 local terms energy: -229.167299 where: bonds (distance) C4'-P energy: -51.602 bonds (distance) P-C4' energy: -35.890 flat angles C4'-P-C4' energy: -54.807 flat angles P-C4'-P energy: -37.331 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -698.687646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.687646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.687646 (E_RNA) where: Base-Base interactions energy: -485.460 where: short stacking energy: -189.526 Base-Backbone interact. energy: -1.660 local terms energy: -211.567359 where: bonds (distance) C4'-P energy: -40.987 bonds (distance) P-C4' energy: -51.695 flat angles C4'-P-C4' energy: -50.905 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -32.081 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: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -563.349977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.349977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.349977 (E_RNA) where: Base-Base interactions energy: -375.329 where: short stacking energy: -175.688 Base-Backbone interact. energy: 2.934 local terms energy: -190.954952 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -31.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -493.487871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.487871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.487871 (E_RNA) where: Base-Base interactions energy: -309.479 where: short stacking energy: -154.114 Base-Backbone interact. energy: -0.337 local terms energy: -183.671766 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -43.959 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -33.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -543.618446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.618446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.618446 (E_RNA) where: Base-Base interactions energy: -341.103 where: short stacking energy: -153.313 Base-Backbone interact. energy: -2.258 local terms energy: -200.257948 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -56.195 flat angles C4'-P-C4' energy: -41.792 flat angles P-C4'-P energy: -35.950 tors. eta vs tors. theta energy: -25.290 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: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -351.562757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.562757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.562757 (E_RNA) where: Base-Base interactions energy: -180.930 where: short stacking energy: -107.028 Base-Backbone interact. energy: -0.302 local terms energy: -170.331396 where: bonds (distance) C4'-P energy: -35.508 bonds (distance) P-C4' energy: -50.483 flat angles C4'-P-C4' energy: -49.281 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -9.128 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: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -937.324927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.324927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.324927 (E_RNA) where: Base-Base interactions energy: -646.920 where: short stacking energy: -245.339 Base-Backbone interact. energy: -3.071 local terms energy: -287.333467 where: bonds (distance) C4'-P energy: -54.131 bonds (distance) P-C4' energy: -59.314 flat angles C4'-P-C4' energy: -62.823 flat angles P-C4'-P energy: -38.496 tors. eta vs tors. theta energy: -72.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -885.867431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.867431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.867431 (E_RNA) where: Base-Base interactions energy: -585.721 where: short stacking energy: -283.987 Base-Backbone interact. energy: -1.587 local terms energy: -298.559179 where: bonds (distance) C4'-P energy: -60.618 bonds (distance) P-C4' energy: -57.564 flat angles C4'-P-C4' energy: -61.251 flat angles P-C4'-P energy: -36.831 tors. eta vs tors. theta energy: -82.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -816.656750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.656750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.656750 (E_RNA) where: Base-Base interactions energy: -565.262 where: short stacking energy: -250.088 Base-Backbone interact. energy: 2.559 local terms energy: -253.954280 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -59.268 flat angles C4'-P-C4' energy: -51.731 flat angles P-C4'-P energy: -41.147 tors. eta vs tors. theta energy: -62.983 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: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -792.554817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.554817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.554817 (E_RNA) where: Base-Base interactions energy: -536.445 where: short stacking energy: -238.874 Base-Backbone interact. energy: -0.118 local terms energy: -255.991879 where: bonds (distance) C4'-P energy: -51.147 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -52.924 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -72.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -708.091852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.091852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.091852 (E_RNA) where: Base-Base interactions energy: -479.345 where: short stacking energy: -185.318 Base-Backbone interact. energy: -2.055 local terms energy: -226.692444 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -46.672 flat angles C4'-P-C4' energy: -46.879 flat angles P-C4'-P energy: -34.033 tors. eta vs tors. theta energy: -53.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -710.344359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.344359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.344359 (E_RNA) where: Base-Base interactions energy: -494.226 where: short stacking energy: -208.249 Base-Backbone interact. energy: -1.226 local terms energy: -214.892455 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -49.860 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -48.126 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: 47 Temperature: 1.200000 Total energy: -596.950287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.950287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.950287 (E_RNA) where: Base-Base interactions energy: -379.737 where: short stacking energy: -167.829 Base-Backbone interact. energy: 0.707 local terms energy: -217.920473 where: bonds (distance) C4'-P energy: -57.576 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -49.821 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -545.795570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.795570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.795570 (E_RNA) where: Base-Base interactions energy: -356.342 where: short stacking energy: -157.081 Base-Backbone interact. energy: 0.177 local terms energy: -189.630905 where: bonds (distance) C4'-P energy: -44.563 bonds (distance) P-C4' energy: -48.211 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -30.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -486.630380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.630380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.630380 (E_RNA) where: Base-Base interactions energy: -285.074 where: short stacking energy: -125.875 Base-Backbone interact. energy: 2.360 local terms energy: -203.916053 where: bonds (distance) C4'-P energy: -51.328 bonds (distance) P-C4' energy: -54.714 flat angles C4'-P-C4' energy: -47.021 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -24.266 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: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -345.980590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.980590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.980590 (E_RNA) where: Base-Base interactions energy: -190.494 where: short stacking energy: -90.801 Base-Backbone interact. energy: 0.832 local terms energy: -156.318369 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -45.960 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -4.425 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: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -940.310600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.310600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.310600 (E_RNA) where: Base-Base interactions energy: -657.226 where: short stacking energy: -269.926 Base-Backbone interact. energy: -2.242 local terms energy: -280.842483 where: bonds (distance) C4'-P energy: -47.503 bonds (distance) P-C4' energy: -52.395 flat angles C4'-P-C4' energy: -57.874 flat angles P-C4'-P energy: -42.973 tors. eta vs tors. theta energy: -80.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -874.422830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.422830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.422830 (E_RNA) where: Base-Base interactions energy: -588.461 where: short stacking energy: -291.121 Base-Backbone interact. energy: -0.045 local terms energy: -285.916971 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -57.272 flat angles C4'-P-C4' energy: -63.421 flat angles P-C4'-P energy: -43.726 tors. eta vs tors. theta energy: -77.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -797.804780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.804780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.804780 (E_RNA) where: Base-Base interactions energy: -526.158 where: short stacking energy: -230.382 Base-Backbone interact. energy: -1.531 local terms energy: -270.115704 where: bonds (distance) C4'-P energy: -57.218 bonds (distance) P-C4' energy: -58.943 flat angles C4'-P-C4' energy: -53.560 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -62.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -818.856290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.856290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.856290 (E_RNA) where: Base-Base interactions energy: -554.358 where: short stacking energy: -260.489 Base-Backbone interact. energy: -0.747 local terms energy: -263.750928 where: bonds (distance) C4'-P energy: -50.338 bonds (distance) P-C4' energy: -48.810 flat angles C4'-P-C4' energy: -54.373 flat angles P-C4'-P energy: -34.835 tors. eta vs tors. theta energy: -75.394 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: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -726.765433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.765433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.765433 (E_RNA) where: Base-Base interactions energy: -499.536 where: short stacking energy: -220.823 Base-Backbone interact. energy: -0.592 local terms energy: -226.637369 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -52.614 flat angles C4'-P-C4' energy: -51.626 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -712.383016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.383016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.383016 (E_RNA) where: Base-Base interactions energy: -491.347 where: short stacking energy: -199.920 Base-Backbone interact. energy: -1.668 local terms energy: -219.368054 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -58.203 flat angles C4'-P-C4' energy: -38.731 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -46.465 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: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -583.586165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.586165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.586165 (E_RNA) where: Base-Base interactions energy: -379.528 where: short stacking energy: -144.479 Base-Backbone interact. energy: -1.283 local terms energy: -202.775462 where: bonds (distance) C4'-P energy: -51.204 bonds (distance) P-C4' energy: -50.515 flat angles C4'-P-C4' energy: -46.979 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -28.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -574.851254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.851254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.851254 (E_RNA) where: Base-Base interactions energy: -383.630 where: short stacking energy: -164.468 Base-Backbone interact. energy: 0.472 local terms energy: -191.692562 where: bonds (distance) C4'-P energy: -47.660 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -24.191 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: 48 Temperature: 1.300000 Total energy: -463.868003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.868003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.868003 (E_RNA) where: Base-Base interactions energy: -289.216 where: short stacking energy: -143.259 Base-Backbone interact. energy: 1.450 local terms energy: -176.102005 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -44.783 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -20.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -320.397812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.397812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.397812 (E_RNA) where: Base-Base interactions energy: -173.985 where: short stacking energy: -91.157 Base-Backbone interact. energy: -1.118 local terms energy: -145.295385 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -50.020 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: 2.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -946.959633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.959633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.959633 (E_RNA) where: Base-Base interactions energy: -677.406 where: short stacking energy: -275.622 Base-Backbone interact. energy: -3.387 local terms energy: -266.166911 where: bonds (distance) C4'-P energy: -57.985 bonds (distance) P-C4' energy: -48.461 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -75.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -860.501137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.501137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.501137 (E_RNA) where: Base-Base interactions energy: -565.115 where: short stacking energy: -282.755 Base-Backbone interact. energy: -1.657 local terms energy: -293.728876 where: bonds (distance) C4'-P energy: -53.376 bonds (distance) P-C4' energy: -51.409 flat angles C4'-P-C4' energy: -67.432 flat angles P-C4'-P energy: -42.244 tors. eta vs tors. theta energy: -79.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -840.321628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.321628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.321628 (E_RNA) where: Base-Base interactions energy: -580.673 where: short stacking energy: -269.218 Base-Backbone interact. energy: -0.212 local terms energy: -259.435890 where: bonds (distance) C4'-P energy: -44.609 bonds (distance) P-C4' energy: -44.941 flat angles C4'-P-C4' energy: -54.071 flat angles P-C4'-P energy: -42.472 tors. eta vs tors. theta energy: -73.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -810.499906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.499906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.499906 (E_RNA) where: Base-Base interactions energy: -546.945 where: short stacking energy: -240.268 Base-Backbone interact. energy: -0.548 local terms energy: -263.006924 where: bonds (distance) C4'-P energy: -45.889 bonds (distance) P-C4' energy: -52.912 flat angles C4'-P-C4' energy: -58.202 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -71.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -736.402754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.402754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.402754 (E_RNA) where: Base-Base interactions energy: -503.552 where: short stacking energy: -219.908 Base-Backbone interact. energy: -0.632 local terms energy: -232.218883 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -54.285 flat angles C4'-P-C4' energy: -55.260 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -713.741386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.741386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.741386 (E_RNA) where: Base-Base interactions energy: -502.329 where: short stacking energy: -198.887 Base-Backbone interact. energy: -1.258 local terms energy: -210.154183 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -50.687 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -593.793717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.793717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.793717 (E_RNA) where: Base-Base interactions energy: -393.778 where: short stacking energy: -157.781 Base-Backbone interact. energy: -1.019 local terms energy: -198.997240 where: bonds (distance) C4'-P energy: -50.763 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -45.164 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -592.800848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.800848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.800848 (E_RNA) where: Base-Base interactions energy: -410.165 where: short stacking energy: -170.260 Base-Backbone interact. energy: -1.188 local terms energy: -181.447775 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -45.962 flat angles C4'-P-C4' energy: -45.451 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -29.202 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: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -430.287244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.287244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.287244 (E_RNA) where: Base-Base interactions energy: -266.120 where: short stacking energy: -127.223 Base-Backbone interact. energy: 2.342 local terms energy: -166.509243 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -46.588 flat angles C4'-P-C4' energy: -40.905 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -17.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -370.382379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.382379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.382379 (E_RNA) where: Base-Base interactions energy: -209.354 where: short stacking energy: -109.650 Base-Backbone interact. energy: 1.742 local terms energy: -162.770678 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -7.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -926.391014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.391014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.391014 (E_RNA) where: Base-Base interactions energy: -666.591 where: short stacking energy: -261.865 Base-Backbone interact. energy: -1.724 local terms energy: -258.075578 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -55.281 flat angles C4'-P-C4' energy: -57.592 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -74.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -860.712656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.712656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.712656 (E_RNA) where: Base-Base interactions energy: -586.573 where: short stacking energy: -276.388 Base-Backbone interact. energy: 0.091 local terms energy: -274.230014 where: bonds (distance) C4'-P energy: -53.577 bonds (distance) P-C4' energy: -52.146 flat angles C4'-P-C4' energy: -61.430 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -74.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -829.729922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.729922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.729922 (E_RNA) where: Base-Base interactions energy: -551.544 where: short stacking energy: -257.146 Base-Backbone interact. energy: -0.942 local terms energy: -277.244075 where: bonds (distance) C4'-P energy: -55.381 bonds (distance) P-C4' energy: -51.225 flat angles C4'-P-C4' energy: -60.937 flat angles P-C4'-P energy: -37.847 tors. eta vs tors. theta energy: -71.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -821.583450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.583450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.583450 (E_RNA) where: Base-Base interactions energy: -562.990 where: short stacking energy: -267.570 Base-Backbone interact. energy: -0.358 local terms energy: -258.235393 where: bonds (distance) C4'-P energy: -49.392 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -53.455 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -75.698 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: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -737.420011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.420011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.420011 (E_RNA) where: Base-Base interactions energy: -509.297 where: short stacking energy: -205.858 Base-Backbone interact. energy: 0.714 local terms energy: -228.837346 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -51.952 flat angles C4'-P-C4' energy: -48.241 flat angles P-C4'-P energy: -38.697 tors. eta vs tors. theta energy: -44.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -708.094862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.094862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.094862 (E_RNA) where: Base-Base interactions energy: -487.086 where: short stacking energy: -193.710 Base-Backbone interact. energy: -1.009 local terms energy: -219.999941 where: bonds (distance) C4'-P energy: -51.181 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -50.137 flat angles P-C4'-P energy: -37.251 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -616.678307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.678307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.678307 (E_RNA) where: Base-Base interactions energy: -410.553 where: short stacking energy: -169.605 Base-Backbone interact. energy: 1.702 local terms energy: -207.827518 where: bonds (distance) C4'-P energy: -44.662 bonds (distance) P-C4' energy: -51.831 flat angles C4'-P-C4' energy: -44.819 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -38.134 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: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -551.013929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.013929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.013929 (E_RNA) where: Base-Base interactions energy: -343.824 where: short stacking energy: -154.784 Base-Backbone interact. energy: 1.751 local terms energy: -208.940559 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -50.665 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -41.107 tors. eta vs tors. theta energy: -31.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -393.593236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.593236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.593236 (E_RNA) where: Base-Base interactions energy: -204.173 where: short stacking energy: -112.438 Base-Backbone interact. energy: -1.078 local terms energy: -188.342871 where: bonds (distance) C4'-P energy: -49.931 bonds (distance) P-C4' energy: -53.180 flat angles C4'-P-C4' energy: -45.508 flat angles P-C4'-P energy: -22.189 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: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -327.433233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.433233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.433233 (E_RNA) where: Base-Base interactions energy: -162.915 where: short stacking energy: -86.498 Base-Backbone interact. energy: 0.251 local terms energy: -164.769304 where: bonds (distance) C4'-P energy: -47.026 bonds (distance) P-C4' energy: -39.885 flat angles C4'-P-C4' energy: -45.615 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -10.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -915.858241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.858241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.858241 (E_RNA) where: Base-Base interactions energy: -647.860 where: short stacking energy: -260.818 Base-Backbone interact. energy: -3.348 local terms energy: -264.650569 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -44.199 flat angles C4'-P-C4' energy: -55.671 flat angles P-C4'-P energy: -36.809 tors. eta vs tors. theta energy: -81.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -882.065994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.065994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.065994 (E_RNA) where: Base-Base interactions energy: -596.100 where: short stacking energy: -269.713 Base-Backbone interact. energy: -0.733 local terms energy: -285.232165 where: bonds (distance) C4'-P energy: -54.109 bonds (distance) P-C4' energy: -55.611 flat angles C4'-P-C4' energy: -62.787 flat angles P-C4'-P energy: -33.592 tors. eta vs tors. theta energy: -79.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -837.506273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.506273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.506273 (E_RNA) where: Base-Base interactions energy: -559.458 where: short stacking energy: -259.479 Base-Backbone interact. energy: -0.528 local terms energy: -277.520389 where: bonds (distance) C4'-P energy: -46.749 bonds (distance) P-C4' energy: -53.593 flat angles C4'-P-C4' energy: -63.483 flat angles P-C4'-P energy: -41.273 tors. eta vs tors. theta energy: -72.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -813.074337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.074337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.074337 (E_RNA) where: Base-Base interactions energy: -549.043 where: short stacking energy: -254.724 Base-Backbone interact. energy: -0.615 local terms energy: -263.416783 where: bonds (distance) C4'-P energy: -52.477 bonds (distance) P-C4' energy: -47.627 flat angles C4'-P-C4' energy: -61.690 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: -66.048 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: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -744.802097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.802097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.802097 (E_RNA) where: Base-Base interactions energy: -504.813 where: short stacking energy: -208.203 Base-Backbone interact. energy: -0.620 local terms energy: -239.368698 where: bonds (distance) C4'-P energy: -49.102 bonds (distance) P-C4' energy: -51.416 flat angles C4'-P-C4' energy: -58.290 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -734.930648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.930648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.930648 (E_RNA) where: Base-Base interactions energy: -523.555 where: short stacking energy: -223.739 Base-Backbone interact. energy: -2.640 local terms energy: -208.735222 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -47.467 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -52.630 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: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -595.098674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.098674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.098674 (E_RNA) where: Base-Base interactions energy: -391.724 where: short stacking energy: -162.629 Base-Backbone interact. energy: -1.600 local terms energy: -201.774756 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -39.234 flat angles C4'-P-C4' energy: -51.707 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -33.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -462.270732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.270732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.270732 (E_RNA) where: Base-Base interactions energy: -275.330 where: short stacking energy: -132.562 Base-Backbone interact. energy: -1.290 local terms energy: -185.650755 where: bonds (distance) C4'-P energy: -44.700 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -20.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -392.261290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.261290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.261290 (E_RNA) where: Base-Base interactions energy: -227.944 where: short stacking energy: -130.264 Base-Backbone interact. energy: -0.271 local terms energy: -164.045707 where: bonds (distance) C4'-P energy: -37.258 bonds (distance) P-C4' energy: -41.152 flat angles C4'-P-C4' energy: -38.818 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -26.855 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: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -340.990769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.990769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.990769 (E_RNA) where: Base-Base interactions energy: -160.516 where: short stacking energy: -95.614 Base-Backbone interact. energy: 1.656 local terms energy: -182.130597 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -52.938 flat angles C4'-P-C4' energy: -42.542 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -11.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -930.025656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.025656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.025656 (E_RNA) where: Base-Base interactions energy: -652.226 where: short stacking energy: -272.331 Base-Backbone interact. energy: -0.517 local terms energy: -277.283075 where: bonds (distance) C4'-P energy: -53.488 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -61.930 flat angles P-C4'-P energy: -40.237 tors. eta vs tors. theta energy: -76.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -897.767623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.767623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.767623 (E_RNA) where: Base-Base interactions energy: -622.867 where: short stacking energy: -277.457 Base-Backbone interact. energy: -1.833 local terms energy: -273.067541 where: bonds (distance) C4'-P energy: -53.527 bonds (distance) P-C4' energy: -56.049 flat angles C4'-P-C4' energy: -58.547 flat angles P-C4'-P energy: -35.577 tors. eta vs tors. theta energy: -69.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -810.590791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.590791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.590791 (E_RNA) where: Base-Base interactions energy: -545.974 where: short stacking energy: -248.344 Base-Backbone interact. energy: -0.954 local terms energy: -263.663747 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -52.710 flat angles C4'-P-C4' energy: -57.164 flat angles P-C4'-P energy: -41.407 tors. eta vs tors. theta energy: -67.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -821.852325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.852325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.852325 (E_RNA) where: Base-Base interactions energy: -553.283 where: short stacking energy: -268.542 Base-Backbone interact. energy: -1.000 local terms energy: -267.568664 where: bonds (distance) C4'-P energy: -42.207 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -61.888 flat angles P-C4'-P energy: -37.919 tors. eta vs tors. theta energy: -77.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -757.441575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.441575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.441575 (E_RNA) where: Base-Base interactions energy: -518.437 where: short stacking energy: -204.810 Base-Backbone interact. energy: -1.437 local terms energy: -237.567597 where: bonds (distance) C4'-P energy: -49.874 bonds (distance) P-C4' energy: -55.730 flat angles C4'-P-C4' energy: -50.313 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -679.876275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.876275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.876275 (E_RNA) where: Base-Base interactions energy: -460.835 where: short stacking energy: -196.097 Base-Backbone interact. energy: 1.641 local terms energy: -220.682081 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -51.032 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -552.073281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.073281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.073281 (E_RNA) where: Base-Base interactions energy: -341.549 where: short stacking energy: -168.907 Base-Backbone interact. energy: -0.564 local terms energy: -209.960158 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -55.488 flat angles C4'-P-C4' energy: -51.421 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -31.031 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: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -486.220811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.220811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.220811 (E_RNA) where: Base-Base interactions energy: -300.612 where: short stacking energy: -142.864 Base-Backbone interact. energy: -1.586 local terms energy: -184.023022 where: bonds (distance) C4'-P energy: -49.401 bonds (distance) P-C4' energy: -46.565 flat angles C4'-P-C4' energy: -48.002 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -18.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -381.244942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.244942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.244942 (E_RNA) where: Base-Base interactions energy: -232.003 where: short stacking energy: -131.201 Base-Backbone interact. energy: -0.976 local terms energy: -148.266083 where: bonds (distance) C4'-P energy: -47.155 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -15.284 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: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -335.895624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.895624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.895624 (E_RNA) where: Base-Base interactions energy: -184.474 where: short stacking energy: -100.599 Base-Backbone interact. energy: 0.702 local terms energy: -152.123604 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -45.915 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -25.671 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: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -928.557252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.557252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.557252 (E_RNA) where: Base-Base interactions energy: -626.255 where: short stacking energy: -261.696 Base-Backbone interact. energy: -1.052 local terms energy: -301.250100 where: bonds (distance) C4'-P energy: -63.039 bonds (distance) P-C4' energy: -56.261 flat angles C4'-P-C4' energy: -62.194 flat angles P-C4'-P energy: -41.455 tors. eta vs tors. theta energy: -78.302 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: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -900.174876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.174876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.174876 (E_RNA) where: Base-Base interactions energy: -611.131 where: short stacking energy: -275.365 Base-Backbone interact. energy: -0.371 local terms energy: -288.673134 where: bonds (distance) C4'-P energy: -55.547 bonds (distance) P-C4' energy: -56.905 flat angles C4'-P-C4' energy: -60.111 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -78.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -808.820494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.820494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.820494 (E_RNA) where: Base-Base interactions energy: -534.299 where: short stacking energy: -245.903 Base-Backbone interact. energy: -0.305 local terms energy: -274.216506 where: bonds (distance) C4'-P energy: -50.416 bonds (distance) P-C4' energy: -60.822 flat angles C4'-P-C4' energy: -59.857 flat angles P-C4'-P energy: -32.824 tors. eta vs tors. theta energy: -70.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -809.579273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.579273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.579273 (E_RNA) where: Base-Base interactions energy: -553.479 where: short stacking energy: -245.678 Base-Backbone interact. energy: -0.338 local terms energy: -255.762859 where: bonds (distance) C4'-P energy: -46.389 bonds (distance) P-C4' energy: -49.606 flat angles C4'-P-C4' energy: -57.770 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -71.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -716.265002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.265002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.265002 (E_RNA) where: Base-Base interactions energy: -485.851 where: short stacking energy: -198.234 Base-Backbone interact. energy: 1.193 local terms energy: -231.606659 where: bonds (distance) C4'-P energy: -53.528 bonds (distance) P-C4' energy: -52.470 flat angles C4'-P-C4' energy: -49.028 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -47.151 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: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -697.162534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.162534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.162534 (E_RNA) where: Base-Base interactions energy: -458.993 where: short stacking energy: -202.989 Base-Backbone interact. energy: -1.437 local terms energy: -236.733173 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -55.333 flat angles P-C4'-P energy: -38.622 tors. eta vs tors. theta energy: -52.318 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: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -568.524767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.524767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.524767 (E_RNA) where: Base-Base interactions energy: -360.475 where: short stacking energy: -163.440 Base-Backbone interact. energy: 1.718 local terms energy: -209.767800 where: bonds (distance) C4'-P energy: -45.822 bonds (distance) P-C4' energy: -51.638 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -39.822 tors. eta vs tors. theta energy: -34.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -508.207372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.207372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.207372 (E_RNA) where: Base-Base interactions energy: -346.700 where: short stacking energy: -153.155 Base-Backbone interact. energy: 3.479 local terms energy: -164.986594 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -46.644 flat angles C4'-P-C4' energy: -55.364 flat angles P-C4'-P energy: -25.073 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: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -408.006552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.006552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.006552 (E_RNA) where: Base-Base interactions energy: -230.914 where: short stacking energy: -114.591 Base-Backbone interact. energy: -0.595 local terms energy: -176.496936 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -47.591 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -21.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -327.101280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.101280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.101280 (E_RNA) where: Base-Base interactions energy: -156.196 where: short stacking energy: -92.668 Base-Backbone interact. energy: -0.335 local terms energy: -170.570356 where: bonds (distance) C4'-P energy: -47.022 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -56.322 flat angles P-C4'-P energy: -24.036 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: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -927.698073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.698073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.698073 (E_RNA) where: Base-Base interactions energy: -645.588 where: short stacking energy: -283.552 Base-Backbone interact. energy: -0.545 local terms energy: -281.565002 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -61.040 flat angles C4'-P-C4' energy: -56.626 flat angles P-C4'-P energy: -42.055 tors. eta vs tors. theta energy: -77.245 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: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -896.596182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.596182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.596182 (E_RNA) where: Base-Base interactions energy: -623.993 where: short stacking energy: -254.458 Base-Backbone interact. energy: -1.487 local terms energy: -271.116408 where: bonds (distance) C4'-P energy: -51.955 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -51.813 flat angles P-C4'-P energy: -43.222 tors. eta vs tors. theta energy: -73.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -825.748610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.748610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.748610 (E_RNA) where: Base-Base interactions energy: -565.830 where: short stacking energy: -252.597 Base-Backbone interact. energy: -0.553 local terms energy: -259.365839 where: bonds (distance) C4'-P energy: -42.230 bonds (distance) P-C4' energy: -52.959 flat angles C4'-P-C4' energy: -60.277 flat angles P-C4'-P energy: -42.218 tors. eta vs tors. theta energy: -61.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -806.650749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.650749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.650749 (E_RNA) where: Base-Base interactions energy: -560.176 where: short stacking energy: -259.688 Base-Backbone interact. energy: 0.437 local terms energy: -246.911017 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -53.764 flat angles C4'-P-C4' energy: -54.418 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -66.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -711.971991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.971991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.971991 (E_RNA) where: Base-Base interactions energy: -514.752 where: short stacking energy: -212.776 Base-Backbone interact. energy: 0.181 local terms energy: -197.400811 where: bonds (distance) C4'-P energy: -45.788 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -44.602 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -42.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -663.345786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.345786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.345786 (E_RNA) where: Base-Base interactions energy: -446.169 where: short stacking energy: -176.004 Base-Backbone interact. energy: 1.069 local terms energy: -218.245903 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -53.106 flat angles C4'-P-C4' energy: -43.103 flat angles P-C4'-P energy: -34.799 tors. eta vs tors. theta energy: -41.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -593.221946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.221946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.221946 (E_RNA) where: Base-Base interactions energy: -388.955 where: short stacking energy: -178.031 Base-Backbone interact. energy: -0.014 local terms energy: -204.253328 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -37.722 tors. eta vs tors. theta energy: -44.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -448.847831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.847831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.847831 (E_RNA) where: Base-Base interactions energy: -261.762 where: short stacking energy: -126.491 Base-Backbone interact. energy: -1.405 local terms energy: -185.680589 where: bonds (distance) C4'-P energy: -45.822 bonds (distance) P-C4' energy: -49.189 flat angles C4'-P-C4' energy: -50.483 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -13.464 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: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -394.647581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.647581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.647581 (E_RNA) where: Base-Base interactions energy: -217.402 where: short stacking energy: -114.701 Base-Backbone interact. energy: 2.342 local terms energy: -179.587372 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -59.006 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -33.646 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: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -309.244394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.244394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.244394 (E_RNA) where: Base-Base interactions energy: -154.423 where: short stacking energy: -97.881 Base-Backbone interact. energy: -2.356 local terms energy: -152.465436 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -43.588 flat angles P-C4'-P energy: -22.945 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: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -943.748191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.748191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.748191 (E_RNA) where: Base-Base interactions energy: -652.680 where: short stacking energy: -283.256 Base-Backbone interact. energy: -1.530 local terms energy: -289.537835 where: bonds (distance) C4'-P energy: -49.225 bonds (distance) P-C4' energy: -55.380 flat angles C4'-P-C4' energy: -65.787 flat angles P-C4'-P energy: -38.652 tors. eta vs tors. theta energy: -80.494 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: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -920.027272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.027272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.027272 (E_RNA) where: Base-Base interactions energy: -633.752 where: short stacking energy: -259.818 Base-Backbone interact. energy: -0.026 local terms energy: -286.249606 where: bonds (distance) C4'-P energy: -50.606 bonds (distance) P-C4' energy: -53.736 flat angles C4'-P-C4' energy: -63.436 flat angles P-C4'-P energy: -41.863 tors. eta vs tors. theta energy: -76.609 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: 55 Temperature: 1.000000 Total energy: -852.997614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.997614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.997614 (E_RNA) where: Base-Base interactions energy: -577.262 where: short stacking energy: -253.832 Base-Backbone interact. energy: -0.258 local terms energy: -275.477128 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -56.717 flat angles C4'-P-C4' energy: -59.920 flat angles P-C4'-P energy: -45.828 tors. eta vs tors. theta energy: -66.957 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: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -805.279830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.279830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.279830 (E_RNA) where: Base-Base interactions energy: -559.044 where: short stacking energy: -243.697 Base-Backbone interact. energy: -1.986 local terms energy: -244.250582 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -55.610 flat angles C4'-P-C4' energy: -43.684 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -65.931 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: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -734.886341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.886341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.886341 (E_RNA) where: Base-Base interactions energy: -508.514 where: short stacking energy: -210.834 Base-Backbone interact. energy: -0.889 local terms energy: -225.483486 where: bonds (distance) C4'-P energy: -43.659 bonds (distance) P-C4' energy: -55.349 flat angles C4'-P-C4' energy: -47.730 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -681.443961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.443961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.443961 (E_RNA) where: Base-Base interactions energy: -453.622 where: short stacking energy: -192.326 Base-Backbone interact. energy: -0.997 local terms energy: -226.825300 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -47.831 flat angles C4'-P-C4' energy: -47.544 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -599.001055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.001055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.001055 (E_RNA) where: Base-Base interactions energy: -381.517 where: short stacking energy: -172.740 Base-Backbone interact. energy: -1.364 local terms energy: -216.120872 where: bonds (distance) C4'-P energy: -48.768 bonds (distance) P-C4' energy: -53.388 flat angles C4'-P-C4' energy: -49.848 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -38.546 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: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -402.621976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.621976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.621976 (E_RNA) where: Base-Base interactions energy: -244.363 where: short stacking energy: -130.855 Base-Backbone interact. energy: 0.060 local terms energy: -158.318669 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -10.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -383.503482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.503482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.503482 (E_RNA) where: Base-Base interactions energy: -194.372 where: short stacking energy: -117.661 Base-Backbone interact. energy: -0.818 local terms energy: -188.313643 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -20.168 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: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -321.707847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.707847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.707847 (E_RNA) where: Base-Base interactions energy: -160.946 where: short stacking energy: -90.442 Base-Backbone interact. energy: 1.741 local terms energy: -162.502946 where: bonds (distance) C4'-P energy: -47.560 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -4.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -924.109411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.109411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.109411 (E_RNA) where: Base-Base interactions energy: -631.677 where: short stacking energy: -264.951 Base-Backbone interact. energy: -0.443 local terms energy: -291.989571 where: bonds (distance) C4'-P energy: -54.670 bonds (distance) P-C4' energy: -60.222 flat angles C4'-P-C4' energy: -50.779 flat angles P-C4'-P energy: -46.471 tors. eta vs tors. theta energy: -79.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -903.269152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.269152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.269152 (E_RNA) where: Base-Base interactions energy: -628.829 where: short stacking energy: -265.158 Base-Backbone interact. energy: -0.117 local terms energy: -274.323750 where: bonds (distance) C4'-P energy: -54.165 bonds (distance) P-C4' energy: -54.534 flat angles C4'-P-C4' energy: -60.536 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -77.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -830.949356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.949356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.949356 (E_RNA) where: Base-Base interactions energy: -544.589 where: short stacking energy: -257.830 Base-Backbone interact. energy: -0.434 local terms energy: -285.926905 where: bonds (distance) C4'-P energy: -49.513 bonds (distance) P-C4' energy: -61.120 flat angles C4'-P-C4' energy: -60.184 flat angles P-C4'-P energy: -44.519 tors. eta vs tors. theta energy: -70.592 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: 56 Temperature: 1.050000 Total energy: -814.017469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.017469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.017469 (E_RNA) where: Base-Base interactions energy: -550.164 where: short stacking energy: -251.649 Base-Backbone interact. energy: -0.930 local terms energy: -262.922953 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -49.778 flat angles C4'-P-C4' energy: -60.780 flat angles P-C4'-P energy: -35.265 tors. eta vs tors. theta energy: -72.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -741.377767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.377767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.377767 (E_RNA) where: Base-Base interactions energy: -509.919 where: short stacking energy: -210.884 Base-Backbone interact. energy: -1.089 local terms energy: -230.370351 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -56.775 flat angles C4'-P-C4' energy: -50.364 flat angles P-C4'-P energy: -35.942 tors. eta vs tors. theta energy: -42.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -654.183669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.183669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.183669 (E_RNA) where: Base-Base interactions energy: -443.035 where: short stacking energy: -185.004 Base-Backbone interact. energy: -0.368 local terms energy: -210.780789 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -52.045 flat angles P-C4'-P energy: -37.456 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -619.519056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.519056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.519056 (E_RNA) where: Base-Base interactions energy: -398.213 where: short stacking energy: -192.366 Base-Backbone interact. energy: 0.376 local terms energy: -221.682432 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -54.766 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -50.323 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: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -439.874608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.874608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.874608 (E_RNA) where: Base-Base interactions energy: -241.104 where: short stacking energy: -122.537 Base-Backbone interact. energy: -1.409 local terms energy: -197.361389 where: bonds (distance) C4'-P energy: -51.612 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -46.060 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -22.069 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: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -403.592596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.592596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.592596 (E_RNA) where: Base-Base interactions energy: -233.260 where: short stacking energy: -146.646 Base-Backbone interact. energy: 4.117 local terms energy: -174.449976 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -48.004 flat angles C4'-P-C4' energy: -45.030 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -22.296 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: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -339.027024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.027024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.027024 (E_RNA) where: Base-Base interactions energy: -164.861 where: short stacking energy: -86.040 Base-Backbone interact. energy: -2.325 local terms energy: -171.841263 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -50.688 flat angles C4'-P-C4' energy: -38.442 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -11.248 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: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -937.181434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.181434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.181434 (E_RNA) where: Base-Base interactions energy: -643.774 where: short stacking energy: -282.004 Base-Backbone interact. energy: -0.296 local terms energy: -293.112061 where: bonds (distance) C4'-P energy: -59.489 bonds (distance) P-C4' energy: -52.436 flat angles C4'-P-C4' energy: -55.406 flat angles P-C4'-P energy: -41.059 tors. eta vs tors. theta energy: -84.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -932.037778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.037778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.037778 (E_RNA) where: Base-Base interactions energy: -637.896 where: short stacking energy: -262.387 Base-Backbone interact. energy: -2.994 local terms energy: -291.147164 where: bonds (distance) C4'-P energy: -52.698 bonds (distance) P-C4' energy: -59.043 flat angles C4'-P-C4' energy: -58.788 flat angles P-C4'-P energy: -42.076 tors. eta vs tors. theta energy: -78.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -827.361844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.361844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.361844 (E_RNA) where: Base-Base interactions energy: -556.698 where: short stacking energy: -244.686 Base-Backbone interact. energy: -1.355 local terms energy: -269.308184 where: bonds (distance) C4'-P energy: -48.248 bonds (distance) P-C4' energy: -56.055 flat angles C4'-P-C4' energy: -56.132 flat angles P-C4'-P energy: -37.632 tors. eta vs tors. theta energy: -71.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -828.697766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.697766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.697766 (E_RNA) where: Base-Base interactions energy: -555.800 where: short stacking energy: -249.705 Base-Backbone interact. energy: -0.519 local terms energy: -272.378742 where: bonds (distance) C4'-P energy: -52.612 bonds (distance) P-C4' energy: -50.193 flat angles C4'-P-C4' energy: -50.843 flat angles P-C4'-P energy: -43.569 tors. eta vs tors. theta energy: -75.162 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: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -744.676329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.676329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.676329 (E_RNA) where: Base-Base interactions energy: -505.692 where: short stacking energy: -197.508 Base-Backbone interact. energy: -1.926 local terms energy: -237.057861 where: bonds (distance) C4'-P energy: -52.746 bonds (distance) P-C4' energy: -50.605 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -49.586 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: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -668.612409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.612409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.612409 (E_RNA) where: Base-Base interactions energy: -455.775 where: short stacking energy: -182.872 Base-Backbone interact. energy: -1.611 local terms energy: -211.226268 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -49.670 flat angles C4'-P-C4' energy: -50.416 flat angles P-C4'-P energy: -40.438 tors. eta vs tors. theta energy: -31.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -566.980051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.980051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.980051 (E_RNA) where: Base-Base interactions energy: -350.403 where: short stacking energy: -159.742 Base-Backbone interact. energy: -1.571 local terms energy: -215.006298 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -49.137 flat angles C4'-P-C4' energy: -54.436 flat angles P-C4'-P energy: -36.502 tors. eta vs tors. theta energy: -31.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -467.603020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.603020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.603020 (E_RNA) where: Base-Base interactions energy: -278.374 where: short stacking energy: -129.884 Base-Backbone interact. energy: -0.061 local terms energy: -189.168162 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -54.038 flat angles C4'-P-C4' energy: -37.254 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -20.174 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: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -363.903238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.903238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.903238 (E_RNA) where: Base-Base interactions energy: -186.012 where: short stacking energy: -111.555 Base-Backbone interact. energy: -0.726 local terms energy: -177.164988 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -49.193 flat angles C4'-P-C4' energy: -43.892 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -14.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -330.631098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.631098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.631098 (E_RNA) where: Base-Base interactions energy: -174.897 where: short stacking energy: -110.152 Base-Backbone interact. energy: -3.014 local terms energy: -152.720271 where: bonds (distance) C4'-P energy: -48.504 bonds (distance) P-C4' energy: -34.521 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -24.885 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: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -959.107923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.107923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.107923 (E_RNA) where: Base-Base interactions energy: -662.691 where: short stacking energy: -311.421 Base-Backbone interact. energy: -2.941 local terms energy: -293.476319 where: bonds (distance) C4'-P energy: -49.594 bonds (distance) P-C4' energy: -56.004 flat angles C4'-P-C4' energy: -59.428 flat angles P-C4'-P energy: -43.848 tors. eta vs tors. theta energy: -84.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -912.736469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.736469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.736469 (E_RNA) where: Base-Base interactions energy: -632.360 where: short stacking energy: -264.200 Base-Backbone interact. energy: -3.073 local terms energy: -277.303186 where: bonds (distance) C4'-P energy: -51.786 bonds (distance) P-C4' energy: -52.609 flat angles C4'-P-C4' energy: -61.951 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -76.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -815.042786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.042786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.042786 (E_RNA) where: Base-Base interactions energy: -541.707 where: short stacking energy: -257.172 Base-Backbone interact. energy: 0.381 local terms energy: -273.716900 where: bonds (distance) C4'-P energy: -49.526 bonds (distance) P-C4' energy: -52.731 flat angles C4'-P-C4' energy: -58.530 flat angles P-C4'-P energy: -44.248 tors. eta vs tors. theta energy: -68.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -813.886781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.886781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.886781 (E_RNA) where: Base-Base interactions energy: -556.951 where: short stacking energy: -256.211 Base-Backbone interact. energy: -0.873 local terms energy: -256.063122 where: bonds (distance) C4'-P energy: -49.280 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -60.509 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -73.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -747.263378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.263378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.263378 (E_RNA) where: Base-Base interactions energy: -513.744 where: short stacking energy: -220.022 Base-Backbone interact. energy: -2.020 local terms energy: -231.499742 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -53.445 flat angles C4'-P-C4' energy: -53.979 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -674.528736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.528736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.528736 (E_RNA) where: Base-Base interactions energy: -453.043 where: short stacking energy: -179.648 Base-Backbone interact. energy: -0.000 local terms energy: -221.485122 where: bonds (distance) C4'-P energy: -42.313 bonds (distance) P-C4' energy: -48.838 flat angles C4'-P-C4' energy: -51.595 flat angles P-C4'-P energy: -41.137 tors. eta vs tors. theta energy: -37.603 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: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -635.875869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.875869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.875869 (E_RNA) where: Base-Base interactions energy: -421.539 where: short stacking energy: -169.736 Base-Backbone interact. energy: -2.730 local terms energy: -211.606788 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -52.947 flat angles C4'-P-C4' energy: -54.861 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -32.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -453.564710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.564710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.564710 (E_RNA) where: Base-Base interactions energy: -264.527 where: short stacking energy: -132.820 Base-Backbone interact. energy: -1.092 local terms energy: -187.944846 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -49.622 flat angles C4'-P-C4' energy: -52.407 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -15.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -354.730082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.730082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.730082 (E_RNA) where: Base-Base interactions energy: -187.318 where: short stacking energy: -114.698 Base-Backbone interact. energy: 0.102 local terms energy: -167.513946 where: bonds (distance) C4'-P energy: -50.106 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -11.391 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: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -346.350624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.350624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.350624 (E_RNA) where: Base-Base interactions energy: -198.179 where: short stacking energy: -111.943 Base-Backbone interact. energy: -1.706 local terms energy: -146.466086 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -54.417 flat angles C4'-P-C4' energy: -45.055 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -1.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -930.775186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.775186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.775186 (E_RNA) where: Base-Base interactions energy: -638.809 where: short stacking energy: -286.951 Base-Backbone interact. energy: -1.480 local terms energy: -290.485880 where: bonds (distance) C4'-P energy: -51.201 bonds (distance) P-C4' energy: -51.816 flat angles C4'-P-C4' energy: -61.593 flat angles P-C4'-P energy: -46.390 tors. eta vs tors. theta energy: -79.486 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: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -912.012392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.012392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.012392 (E_RNA) where: Base-Base interactions energy: -633.340 where: short stacking energy: -258.287 Base-Backbone interact. energy: -2.261 local terms energy: -276.411815 where: bonds (distance) C4'-P energy: -49.874 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -59.874 flat angles P-C4'-P energy: -42.124 tors. eta vs tors. theta energy: -74.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -823.975662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.975662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.975662 (E_RNA) where: Base-Base interactions energy: -560.783 where: short stacking energy: -257.247 Base-Backbone interact. energy: -1.616 local terms energy: -261.576588 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -57.831 flat angles C4'-P-C4' energy: -54.424 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -69.222 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: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -863.137352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.137352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.137352 (E_RNA) where: Base-Base interactions energy: -582.414 where: short stacking energy: -263.997 Base-Backbone interact. energy: 1.199 local terms energy: -281.922635 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -53.311 flat angles C4'-P-C4' energy: -59.561 flat angles P-C4'-P energy: -42.004 tors. eta vs tors. theta energy: -80.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -790.215893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.215893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.215893 (E_RNA) where: Base-Base interactions energy: -549.887 where: short stacking energy: -230.933 Base-Backbone interact. energy: -0.258 local terms energy: -240.071028 where: bonds (distance) C4'-P energy: -43.581 bonds (distance) P-C4' energy: -54.276 flat angles C4'-P-C4' energy: -54.127 flat angles P-C4'-P energy: -36.626 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -681.311814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.311814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.311814 (E_RNA) where: Base-Base interactions energy: -464.982 where: short stacking energy: -194.197 Base-Backbone interact. energy: -1.732 local terms energy: -214.598229 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -47.839 flat angles C4'-P-C4' energy: -43.025 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -46.370 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: 59 Temperature: 1.200000 Total energy: -626.023530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.023530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.023530 (E_RNA) where: Base-Base interactions energy: -403.210 where: short stacking energy: -170.909 Base-Backbone interact. energy: -2.718 local terms energy: -220.095189 where: bonds (distance) C4'-P energy: -48.674 bonds (distance) P-C4' energy: -44.941 flat angles C4'-P-C4' energy: -48.308 flat angles P-C4'-P energy: -41.045 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -424.679773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.679773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.679773 (E_RNA) where: Base-Base interactions energy: -262.346 where: short stacking energy: -122.779 Base-Backbone interact. energy: -0.701 local terms energy: -161.633143 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -11.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -341.053299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.053299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.053299 (E_RNA) where: Base-Base interactions energy: -168.668 where: short stacking energy: -100.549 Base-Backbone interact. energy: -0.401 local terms energy: -171.984330 where: bonds (distance) C4'-P energy: -51.844 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -15.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -318.975185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.975185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.975185 (E_RNA) where: Base-Base interactions energy: -157.100 where: short stacking energy: -94.913 Base-Backbone interact. energy: -1.257 local terms energy: -160.618709 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -12.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -928.089967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.089967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.089967 (E_RNA) where: Base-Base interactions energy: -630.343 where: short stacking energy: -272.939 Base-Backbone interact. energy: -1.338 local terms energy: -296.409008 where: bonds (distance) C4'-P energy: -53.326 bonds (distance) P-C4' energy: -60.408 flat angles C4'-P-C4' energy: -63.304 flat angles P-C4'-P energy: -42.838 tors. eta vs tors. theta energy: -76.532 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: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -928.973050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.973050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.973050 (E_RNA) where: Base-Base interactions energy: -654.115 where: short stacking energy: -252.295 Base-Backbone interact. energy: -2.382 local terms energy: -272.475609 where: bonds (distance) C4'-P energy: -50.999 bonds (distance) P-C4' energy: -58.241 flat angles C4'-P-C4' energy: -55.644 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -73.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -853.157142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.157142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.157142 (E_RNA) where: Base-Base interactions energy: -569.697 where: short stacking energy: -258.135 Base-Backbone interact. energy: 0.233 local terms energy: -283.692881 where: bonds (distance) C4'-P energy: -61.722 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -53.446 flat angles P-C4'-P energy: -45.575 tors. eta vs tors. theta energy: -75.303 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: 60 Temperature: 1.050000 Total energy: -793.005842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.005842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.005842 (E_RNA) where: Base-Base interactions energy: -524.761 where: short stacking energy: -244.225 Base-Backbone interact. energy: -0.704 local terms energy: -267.540348 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -48.403 flat angles C4'-P-C4' energy: -58.665 flat angles P-C4'-P energy: -37.263 tors. eta vs tors. theta energy: -76.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -784.019773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.019773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.019773 (E_RNA) where: Base-Base interactions energy: -552.589 where: short stacking energy: -224.953 Base-Backbone interact. energy: 1.938 local terms energy: -233.368845 where: bonds (distance) C4'-P energy: -40.651 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -53.910 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -53.990 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: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -687.879184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.879184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.879184 (E_RNA) where: Base-Base interactions energy: -469.503 where: short stacking energy: -192.427 Base-Backbone interact. energy: -1.433 local terms energy: -216.943327 where: bonds (distance) C4'-P energy: -45.752 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -37.386 tors. eta vs tors. theta energy: -41.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -630.986529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.986529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.986529 (E_RNA) where: Base-Base interactions energy: -424.666 where: short stacking energy: -176.088 Base-Backbone interact. energy: -0.971 local terms energy: -205.349588 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -47.552 flat angles P-C4'-P energy: -36.787 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -465.066086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.066086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.066086 (E_RNA) where: Base-Base interactions energy: -284.164 where: short stacking energy: -154.539 Base-Backbone interact. energy: -0.451 local terms energy: -180.450882 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -56.239 flat angles C4'-P-C4' energy: -45.067 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -25.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -362.869319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.869319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.869319 (E_RNA) where: Base-Base interactions energy: -178.525 where: short stacking energy: -118.740 Base-Backbone interact. energy: 0.041 local terms energy: -184.385222 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -51.836 flat angles C4'-P-C4' energy: -45.007 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -12.839 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: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -321.320560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.320560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.320560 (E_RNA) where: Base-Base interactions energy: -162.953 where: short stacking energy: -87.097 Base-Backbone interact. energy: -0.850 local terms energy: -157.517674 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -52.948 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -0.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -940.545772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.545772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.545772 (E_RNA) where: Base-Base interactions energy: -653.869 where: short stacking energy: -290.167 Base-Backbone interact. energy: -0.373 local terms energy: -286.303985 where: bonds (distance) C4'-P energy: -59.818 bonds (distance) P-C4' energy: -55.099 flat angles C4'-P-C4' energy: -62.684 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -78.107 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: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -921.678553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.678553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.678553 (E_RNA) where: Base-Base interactions energy: -646.991 where: short stacking energy: -265.374 Base-Backbone interact. energy: -1.426 local terms energy: -273.262031 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -58.078 flat angles C4'-P-C4' energy: -61.324 flat angles P-C4'-P energy: -39.242 tors. eta vs tors. theta energy: -75.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -864.140963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.140963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.140963 (E_RNA) where: Base-Base interactions energy: -587.154 where: short stacking energy: -279.284 Base-Backbone interact. energy: -0.747 local terms energy: -276.240113 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -54.305 flat angles C4'-P-C4' energy: -57.532 flat angles P-C4'-P energy: -39.605 tors. eta vs tors. theta energy: -77.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -816.397674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.397674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.397674 (E_RNA) where: Base-Base interactions energy: -554.622 where: short stacking energy: -251.781 Base-Backbone interact. energy: -0.744 local terms energy: -261.031119 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -50.486 flat angles C4'-P-C4' energy: -60.984 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -79.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -755.378309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.378309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.378309 (E_RNA) where: Base-Base interactions energy: -520.175 where: short stacking energy: -212.370 Base-Backbone interact. energy: -2.486 local terms energy: -232.716941 where: bonds (distance) C4'-P energy: -49.595 bonds (distance) P-C4' energy: -53.542 flat angles C4'-P-C4' energy: -49.760 flat angles P-C4'-P energy: -32.800 tors. eta vs tors. theta energy: -47.020 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: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -647.297527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.297527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.297527 (E_RNA) where: Base-Base interactions energy: -429.909 where: short stacking energy: -183.957 Base-Backbone interact. energy: -0.140 local terms energy: -217.248606 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -56.402 flat angles P-C4'-P energy: -34.483 tors. eta vs tors. theta energy: -47.527 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: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -636.995266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.995266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.995266 (E_RNA) where: Base-Base interactions energy: -425.528 where: short stacking energy: -184.529 Base-Backbone interact. energy: -0.607 local terms energy: -210.860051 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -46.960 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -45.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -470.590175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.590175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.590175 (E_RNA) where: Base-Base interactions energy: -277.037 where: short stacking energy: -156.078 Base-Backbone interact. energy: 0.657 local terms energy: -194.209958 where: bonds (distance) C4'-P energy: -51.757 bonds (distance) P-C4' energy: -51.190 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -23.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -430.663602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.663602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.663602 (E_RNA) where: Base-Base interactions energy: -263.942 where: short stacking energy: -131.793 Base-Backbone interact. energy: -0.485 local terms energy: -166.236911 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -11.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -334.893411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.893411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.893411 (E_RNA) where: Base-Base interactions energy: -182.486 where: short stacking energy: -117.735 Base-Backbone interact. energy: -0.068 local terms energy: -152.339671 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -44.545 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -8.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -948.861369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.861369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.861369 (E_RNA) where: Base-Base interactions energy: -655.555 where: short stacking energy: -266.453 Base-Backbone interact. energy: -2.115 local terms energy: -291.191191 where: bonds (distance) C4'-P energy: -54.351 bonds (distance) P-C4' energy: -58.721 flat angles C4'-P-C4' energy: -61.449 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -80.463 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: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -900.821668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.821668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.821668 (E_RNA) where: Base-Base interactions energy: -614.204 where: short stacking energy: -275.150 Base-Backbone interact. energy: -0.485 local terms energy: -286.132629 where: bonds (distance) C4'-P energy: -56.257 bonds (distance) P-C4' energy: -63.159 flat angles C4'-P-C4' energy: -50.550 flat angles P-C4'-P energy: -38.024 tors. eta vs tors. theta energy: -78.141 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: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -823.623895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.623895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.623895 (E_RNA) where: Base-Base interactions energy: -565.545 where: short stacking energy: -246.609 Base-Backbone interact. energy: -0.627 local terms energy: -257.451406 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -56.258 flat angles C4'-P-C4' energy: -48.391 flat angles P-C4'-P energy: -41.584 tors. eta vs tors. theta energy: -67.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -845.803847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.803847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.803847 (E_RNA) where: Base-Base interactions energy: -575.899 where: short stacking energy: -272.009 Base-Backbone interact. energy: -0.415 local terms energy: -269.489807 where: bonds (distance) C4'-P energy: -48.665 bonds (distance) P-C4' energy: -51.418 flat angles C4'-P-C4' energy: -58.217 flat angles P-C4'-P energy: -39.166 tors. eta vs tors. theta energy: -72.024 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: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -763.497318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.497318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.497318 (E_RNA) where: Base-Base interactions energy: -533.201 where: short stacking energy: -210.374 Base-Backbone interact. energy: 0.796 local terms energy: -231.092120 where: bonds (distance) C4'-P energy: -55.787 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -51.040 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: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -638.542906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.542906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.542906 (E_RNA) where: Base-Base interactions energy: -429.256 where: short stacking energy: -170.675 Base-Backbone interact. energy: -0.176 local terms energy: -209.110768 where: bonds (distance) C4'-P energy: -42.815 bonds (distance) P-C4' energy: -50.043 flat angles C4'-P-C4' energy: -48.291 flat angles P-C4'-P energy: -40.001 tors. eta vs tors. theta energy: -27.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -629.675435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.675435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.675435 (E_RNA) where: Base-Base interactions energy: -415.727 where: short stacking energy: -182.063 Base-Backbone interact. energy: -0.443 local terms energy: -213.505150 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -52.473 flat angles C4'-P-C4' energy: -48.695 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -43.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -468.361289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.361289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.361289 (E_RNA) where: Base-Base interactions energy: -279.815 where: short stacking energy: -130.396 Base-Backbone interact. energy: 1.161 local terms energy: -189.707218 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -46.253 flat angles C4'-P-C4' energy: -47.737 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -24.923 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: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -352.192676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.192676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.192676 (E_RNA) where: Base-Base interactions energy: -179.253 where: short stacking energy: -102.650 Base-Backbone interact. energy: -1.591 local terms energy: -171.348454 where: bonds (distance) C4'-P energy: -47.902 bonds (distance) P-C4' energy: -53.740 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -2.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -352.933800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.933800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.933800 (E_RNA) where: Base-Base interactions energy: -192.028 where: short stacking energy: -93.244 Base-Backbone interact. energy: -0.392 local terms energy: -160.514554 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -50.966 flat angles C4'-P-C4' energy: -43.111 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -5.016 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: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -930.022237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.022237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.022237 (E_RNA) where: Base-Base interactions energy: -647.013 where: short stacking energy: -263.163 Base-Backbone interact. energy: -1.395 local terms energy: -281.614041 where: bonds (distance) C4'-P energy: -56.540 bonds (distance) P-C4' energy: -55.522 flat angles C4'-P-C4' energy: -53.169 flat angles P-C4'-P energy: -40.258 tors. eta vs tors. theta energy: -76.126 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: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -916.593787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.593787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.593787 (E_RNA) where: Base-Base interactions energy: -636.494 where: short stacking energy: -286.589 Base-Backbone interact. energy: -1.736 local terms energy: -278.363807 where: bonds (distance) C4'-P energy: -48.208 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -59.418 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -83.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -840.140664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.140664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.140664 (E_RNA) where: Base-Base interactions energy: -553.515 where: short stacking energy: -262.792 Base-Backbone interact. energy: -1.009 local terms energy: -285.616145 where: bonds (distance) C4'-P energy: -47.044 bonds (distance) P-C4' energy: -62.740 flat angles C4'-P-C4' energy: -56.561 flat angles P-C4'-P energy: -42.861 tors. eta vs tors. theta energy: -76.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -848.353051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.353051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.353051 (E_RNA) where: Base-Base interactions energy: -583.368 where: short stacking energy: -264.579 Base-Backbone interact. energy: -1.846 local terms energy: -263.139103 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -44.582 flat angles C4'-P-C4' energy: -58.025 flat angles P-C4'-P energy: -37.757 tors. eta vs tors. theta energy: -74.482 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: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -767.074629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.074629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.074629 (E_RNA) where: Base-Base interactions energy: -537.929 where: short stacking energy: -216.747 Base-Backbone interact. energy: -0.290 local terms energy: -228.855622 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -56.798 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -49.795 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: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -633.041279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.041279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.041279 (E_RNA) where: Base-Base interactions energy: -405.231 where: short stacking energy: -180.617 Base-Backbone interact. energy: -2.496 local terms energy: -225.314219 where: bonds (distance) C4'-P energy: -53.697 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -43.552 flat angles P-C4'-P energy: -39.459 tors. eta vs tors. theta energy: -43.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -626.750115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.750115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.750115 (E_RNA) where: Base-Base interactions energy: -409.931 where: short stacking energy: -183.691 Base-Backbone interact. energy: 2.169 local terms energy: -218.988525 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -59.558 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -37.728 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: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -490.267296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.267296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.267296 (E_RNA) where: Base-Base interactions energy: -292.001 where: short stacking energy: -150.594 Base-Backbone interact. energy: -0.712 local terms energy: -197.553794 where: bonds (distance) C4'-P energy: -45.056 bonds (distance) P-C4' energy: -49.738 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -25.997 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: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -342.666877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.666877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.666877 (E_RNA) where: Base-Base interactions energy: -170.723 where: short stacking energy: -101.040 Base-Backbone interact. energy: -1.210 local terms energy: -170.733291 where: bonds (distance) C4'-P energy: -47.099 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -44.669 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -6.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -369.301749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.301749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.301749 (E_RNA) where: Base-Base interactions energy: -190.910 where: short stacking energy: -103.175 Base-Backbone interact. energy: -2.214 local terms energy: -176.177642 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -47.007 flat angles C4'-P-C4' energy: -48.291 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -11.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -926.997759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.997759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.997759 (E_RNA) where: Base-Base interactions energy: -642.420 where: short stacking energy: -284.315 Base-Backbone interact. energy: -2.485 local terms energy: -282.093568 where: bonds (distance) C4'-P energy: -54.787 bonds (distance) P-C4' energy: -46.660 flat angles C4'-P-C4' energy: -61.239 flat angles P-C4'-P energy: -40.675 tors. eta vs tors. theta energy: -78.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -921.151301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.151301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.151301 (E_RNA) where: Base-Base interactions energy: -635.004 where: short stacking energy: -257.196 Base-Backbone interact. energy: -1.287 local terms energy: -284.860608 where: bonds (distance) C4'-P energy: -51.333 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -60.271 flat angles P-C4'-P energy: -43.799 tors. eta vs tors. theta energy: -79.905 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: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -852.430724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.430724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.430724 (E_RNA) where: Base-Base interactions energy: -572.741 where: short stacking energy: -265.233 Base-Backbone interact. energy: -0.462 local terms energy: -279.228153 where: bonds (distance) C4'-P energy: -48.744 bonds (distance) P-C4' energy: -55.070 flat angles C4'-P-C4' energy: -61.561 flat angles P-C4'-P energy: -41.112 tors. eta vs tors. theta energy: -72.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -835.007887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.007887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.007887 (E_RNA) where: Base-Base interactions energy: -570.905 where: short stacking energy: -250.075 Base-Backbone interact. energy: -0.028 local terms energy: -264.075555 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -58.732 flat angles C4'-P-C4' energy: -47.564 flat angles P-C4'-P energy: -44.367 tors. eta vs tors. theta energy: -71.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -775.700887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.700887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.700887 (E_RNA) where: Base-Base interactions energy: -512.785 where: short stacking energy: -222.691 Base-Backbone interact. energy: -2.079 local terms energy: -260.836445 where: bonds (distance) C4'-P energy: -54.473 bonds (distance) P-C4' energy: -53.790 flat angles C4'-P-C4' energy: -52.617 flat angles P-C4'-P energy: -41.535 tors. eta vs tors. theta energy: -58.422 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: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -633.607062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.607062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.607062 (E_RNA) where: Base-Base interactions energy: -405.189 where: short stacking energy: -178.099 Base-Backbone interact. energy: 1.898 local terms energy: -230.316037 where: bonds (distance) C4'-P energy: -48.523 bonds (distance) P-C4' energy: -48.644 flat angles C4'-P-C4' energy: -52.857 flat angles P-C4'-P energy: -36.004 tors. eta vs tors. theta energy: -44.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -635.610185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.610185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.610185 (E_RNA) where: Base-Base interactions energy: -442.115 where: short stacking energy: -177.845 Base-Backbone interact. energy: -0.795 local terms energy: -192.700014 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -46.474 flat angles P-C4'-P energy: -34.283 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -473.314425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.314425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.314425 (E_RNA) where: Base-Base interactions energy: -278.592 where: short stacking energy: -152.378 Base-Backbone interact. energy: -0.744 local terms energy: -193.978590 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -54.403 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -29.568 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: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -377.774146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.774146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.774146 (E_RNA) where: Base-Base interactions energy: -215.113 where: short stacking energy: -126.963 Base-Backbone interact. energy: 4.542 local terms energy: -167.203002 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -48.513 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -15.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -385.925015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.925015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.925015 (E_RNA) where: Base-Base interactions energy: -211.098 where: short stacking energy: -100.725 Base-Backbone interact. energy: -1.423 local terms energy: -173.404660 where: bonds (distance) C4'-P energy: -47.650 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -49.900 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -1.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -940.369550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.369550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.369550 (E_RNA) where: Base-Base interactions energy: -649.538 where: short stacking energy: -290.451 Base-Backbone interact. energy: -1.864 local terms energy: -288.967554 where: bonds (distance) C4'-P energy: -50.394 bonds (distance) P-C4' energy: -51.310 flat angles C4'-P-C4' energy: -62.475 flat angles P-C4'-P energy: -39.153 tors. eta vs tors. theta energy: -85.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -926.122612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.122612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.122612 (E_RNA) where: Base-Base interactions energy: -643.913 where: short stacking energy: -257.687 Base-Backbone interact. energy: -2.318 local terms energy: -279.892071 where: bonds (distance) C4'-P energy: -57.479 bonds (distance) P-C4' energy: -54.744 flat angles C4'-P-C4' energy: -58.356 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -75.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -837.520225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.520225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.520225 (E_RNA) where: Base-Base interactions energy: -560.972 where: short stacking energy: -258.792 Base-Backbone interact. energy: -0.146 local terms energy: -276.401609 where: bonds (distance) C4'-P energy: -52.113 bonds (distance) P-C4' energy: -51.812 flat angles C4'-P-C4' energy: -55.110 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -80.917 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: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -849.543050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.543050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.543050 (E_RNA) where: Base-Base interactions energy: -586.397 where: short stacking energy: -251.662 Base-Backbone interact. energy: -0.729 local terms energy: -262.416869 where: bonds (distance) C4'-P energy: -49.143 bonds (distance) P-C4' energy: -54.120 flat angles C4'-P-C4' energy: -55.640 flat angles P-C4'-P energy: -36.233 tors. eta vs tors. theta energy: -67.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -808.191324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.191324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.191324 (E_RNA) where: Base-Base interactions energy: -561.592 where: short stacking energy: -226.429 Base-Backbone interact. energy: -0.369 local terms energy: -246.230185 where: bonds (distance) C4'-P energy: -53.733 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -55.938 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -56.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -687.633471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.633471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.633471 (E_RNA) where: Base-Base interactions energy: -481.109 where: short stacking energy: -195.948 Base-Backbone interact. energy: -2.074 local terms energy: -204.450355 where: bonds (distance) C4'-P energy: -48.495 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -48.896 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -625.337836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.337836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.337836 (E_RNA) where: Base-Base interactions energy: -403.246 where: short stacking energy: -173.898 Base-Backbone interact. energy: -1.418 local terms energy: -220.673032 where: bonds (distance) C4'-P energy: -48.434 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -56.622 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -35.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -497.819265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.819265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.819265 (E_RNA) where: Base-Base interactions energy: -297.267 where: short stacking energy: -157.117 Base-Backbone interact. energy: -1.548 local terms energy: -199.004246 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -385.245380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.245380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.245380 (E_RNA) where: Base-Base interactions energy: -202.353 where: short stacking energy: -113.995 Base-Backbone interact. energy: 0.079 local terms energy: -182.971623 where: bonds (distance) C4'-P energy: -54.230 bonds (distance) P-C4' energy: -50.295 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -16.046 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: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -352.163311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.163311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.163311 (E_RNA) where: Base-Base interactions energy: -188.113 where: short stacking energy: -107.424 Base-Backbone interact. energy: -0.519 local terms energy: -163.531030 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -53.893 flat angles C4'-P-C4' energy: -46.670 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -7.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -947.769525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.769525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.769525 (E_RNA) where: Base-Base interactions energy: -653.575 where: short stacking energy: -275.230 Base-Backbone interact. energy: -1.579 local terms energy: -292.615977 where: bonds (distance) C4'-P energy: -61.254 bonds (distance) P-C4' energy: -52.393 flat angles C4'-P-C4' energy: -60.723 flat angles P-C4'-P energy: -42.309 tors. eta vs tors. theta energy: -75.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -915.643392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.643392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.643392 (E_RNA) where: Base-Base interactions energy: -648.776 where: short stacking energy: -284.081 Base-Backbone interact. energy: -2.258 local terms energy: -264.609500 where: bonds (distance) C4'-P energy: -54.684 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -56.228 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -77.197 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: 66 Temperature: 1.000000 Total energy: -844.564802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.564802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.564802 (E_RNA) where: Base-Base interactions energy: -583.574 where: short stacking energy: -259.071 Base-Backbone interact. energy: -2.042 local terms energy: -258.948682 where: bonds (distance) C4'-P energy: -46.263 bonds (distance) P-C4' energy: -48.707 flat angles C4'-P-C4' energy: -59.362 flat angles P-C4'-P energy: -34.746 tors. eta vs tors. theta energy: -69.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -815.478000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.478000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.478000 (E_RNA) where: Base-Base interactions energy: -557.977 where: short stacking energy: -266.115 Base-Backbone interact. energy: -0.967 local terms energy: -256.533300 where: bonds (distance) C4'-P energy: -48.771 bonds (distance) P-C4' energy: -47.992 flat angles C4'-P-C4' energy: -51.088 flat angles P-C4'-P energy: -37.348 tors. eta vs tors. theta energy: -71.335 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: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -799.610685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.610685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.610685 (E_RNA) where: Base-Base interactions energy: -553.287 where: short stacking energy: -222.285 Base-Backbone interact. energy: -0.611 local terms energy: -245.712902 where: bonds (distance) C4'-P energy: -48.681 bonds (distance) P-C4' energy: -45.765 flat angles C4'-P-C4' energy: -54.660 flat angles P-C4'-P energy: -42.186 tors. eta vs tors. theta energy: -54.421 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: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -673.987053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.987053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.987053 (E_RNA) where: Base-Base interactions energy: -461.803 where: short stacking energy: -202.604 Base-Backbone interact. energy: -1.894 local terms energy: -210.290283 where: bonds (distance) C4'-P energy: -47.560 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -44.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -631.389684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.389684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.389684 (E_RNA) where: Base-Base interactions energy: -403.530 where: short stacking energy: -164.953 Base-Backbone interact. energy: -1.619 local terms energy: -226.240886 where: bonds (distance) C4'-P energy: -47.172 bonds (distance) P-C4' energy: -54.753 flat angles C4'-P-C4' energy: -48.054 flat angles P-C4'-P energy: -34.890 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -520.285116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.285116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.285116 (E_RNA) where: Base-Base interactions energy: -323.818 where: short stacking energy: -169.141 Base-Backbone interact. energy: -0.608 local terms energy: -195.859036 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -48.610 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -31.273 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: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -397.922826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.922826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.922826 (E_RNA) where: Base-Base interactions energy: -220.524 where: short stacking energy: -119.541 Base-Backbone interact. energy: 1.681 local terms energy: -179.079572 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -53.086 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -35.841 tors. eta vs tors. theta energy: -21.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -321.574480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.574480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.574480 (E_RNA) where: Base-Base interactions energy: -160.677 where: short stacking energy: -96.101 Base-Backbone interact. energy: -1.310 local terms energy: -159.587014 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -39.448 flat angles P-C4'-P energy: -33.335 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: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -931.450413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.450413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.450413 (E_RNA) where: Base-Base interactions energy: -650.523 where: short stacking energy: -260.175 Base-Backbone interact. energy: -1.582 local terms energy: -279.345451 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -56.674 flat angles C4'-P-C4' energy: -48.997 flat angles P-C4'-P energy: -45.052 tors. eta vs tors. theta energy: -79.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -902.976508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.976508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.976508 (E_RNA) where: Base-Base interactions energy: -628.406 where: short stacking energy: -269.088 Base-Backbone interact. energy: 1.406 local terms energy: -275.977351 where: bonds (distance) C4'-P energy: -57.779 bonds (distance) P-C4' energy: -52.210 flat angles C4'-P-C4' energy: -53.537 flat angles P-C4'-P energy: -36.423 tors. eta vs tors. theta energy: -76.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -825.921525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.921525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.921525 (E_RNA) where: Base-Base interactions energy: -570.679 where: short stacking energy: -262.124 Base-Backbone interact. energy: 1.149 local terms energy: -256.391124 where: bonds (distance) C4'-P energy: -50.403 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -57.200 flat angles P-C4'-P energy: -38.463 tors. eta vs tors. theta energy: -64.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -830.321281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.321281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.321281 (E_RNA) where: Base-Base interactions energy: -573.646 where: short stacking energy: -239.512 Base-Backbone interact. energy: -1.409 local terms energy: -255.266147 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -50.288 flat angles C4'-P-C4' energy: -58.746 flat angles P-C4'-P energy: -38.277 tors. eta vs tors. theta energy: -62.241 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: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -776.216275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.216275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.216275 (E_RNA) where: Base-Base interactions energy: -511.030 where: short stacking energy: -229.028 Base-Backbone interact. energy: -0.716 local terms energy: -264.470425 where: bonds (distance) C4'-P energy: -54.511 bonds (distance) P-C4' energy: -57.477 flat angles C4'-P-C4' energy: -54.208 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -61.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -628.003348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.003348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.003348 (E_RNA) where: Base-Base interactions energy: -413.562 where: short stacking energy: -162.554 Base-Backbone interact. energy: -1.178 local terms energy: -213.263484 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -51.945 flat angles C4'-P-C4' energy: -52.230 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -33.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -682.780301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.780301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.780301 (E_RNA) where: Base-Base interactions energy: -457.558 where: short stacking energy: -181.691 Base-Backbone interact. energy: -0.788 local terms energy: -224.433614 where: bonds (distance) C4'-P energy: -50.517 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -50.933 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -47.076 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: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -498.329059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.329059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.329059 (E_RNA) where: Base-Base interactions energy: -309.511 where: short stacking energy: -176.901 Base-Backbone interact. energy: -1.602 local terms energy: -187.215931 where: bonds (distance) C4'-P energy: -41.296 bonds (distance) P-C4' energy: -38.373 flat angles C4'-P-C4' energy: -47.276 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -35.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -386.213364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.213364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.213364 (E_RNA) where: Base-Base interactions energy: -214.639 where: short stacking energy: -109.941 Base-Backbone interact. energy: -1.124 local terms energy: -170.450630 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -50.084 flat angles C4'-P-C4' energy: -37.179 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -4.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -327.176001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.176001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.176001 (E_RNA) where: Base-Base interactions energy: -186.794 where: short stacking energy: -104.244 Base-Backbone interact. energy: 2.292 local terms energy: -142.674398 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -3.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -934.625977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.625977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.625977 (E_RNA) where: Base-Base interactions energy: -622.941 where: short stacking energy: -258.008 Base-Backbone interact. energy: -4.158 local terms energy: -307.526495 where: bonds (distance) C4'-P energy: -59.679 bonds (distance) P-C4' energy: -60.083 flat angles C4'-P-C4' energy: -57.159 flat angles P-C4'-P energy: -49.955 tors. eta vs tors. theta energy: -80.651 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: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -913.517178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.517178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.517178 (E_RNA) where: Base-Base interactions energy: -637.238 where: short stacking energy: -284.323 Base-Backbone interact. energy: -1.090 local terms energy: -275.188746 where: bonds (distance) C4'-P energy: -47.726 bonds (distance) P-C4' energy: -52.701 flat angles C4'-P-C4' energy: -58.374 flat angles P-C4'-P energy: -37.638 tors. eta vs tors. theta energy: -78.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -865.609498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.609498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.609498 (E_RNA) where: Base-Base interactions energy: -594.921 where: short stacking energy: -274.082 Base-Backbone interact. energy: -1.251 local terms energy: -269.437581 where: bonds (distance) C4'-P energy: -50.429 bonds (distance) P-C4' energy: -49.823 flat angles C4'-P-C4' energy: -61.324 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -72.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -817.085005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.085005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.085005 (E_RNA) where: Base-Base interactions energy: -567.053 where: short stacking energy: -229.596 Base-Backbone interact. energy: -1.846 local terms energy: -248.185700 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -54.179 flat angles C4'-P-C4' energy: -60.955 flat angles P-C4'-P energy: -34.483 tors. eta vs tors. theta energy: -55.919 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: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -765.853311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.853311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.853311 (E_RNA) where: Base-Base interactions energy: -508.728 where: short stacking energy: -232.083 Base-Backbone interact. energy: -0.541 local terms energy: -256.584622 where: bonds (distance) C4'-P energy: -49.026 bonds (distance) P-C4' energy: -47.756 flat angles C4'-P-C4' energy: -54.960 flat angles P-C4'-P energy: -43.234 tors. eta vs tors. theta energy: -61.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -691.074499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.074499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.074499 (E_RNA) where: Base-Base interactions energy: -484.394 where: short stacking energy: -211.828 Base-Backbone interact. energy: -0.319 local terms energy: -206.361774 where: bonds (distance) C4'-P energy: -41.287 bonds (distance) P-C4' energy: -41.251 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -680.645749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.645749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.645749 (E_RNA) where: Base-Base interactions energy: -472.895 where: short stacking energy: -196.886 Base-Backbone interact. energy: -1.029 local terms energy: -206.721873 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -59.646 flat angles C4'-P-C4' energy: -39.043 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -493.080581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.080581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.080581 (E_RNA) where: Base-Base interactions energy: -314.225 where: short stacking energy: -153.682 Base-Backbone interact. energy: -1.066 local terms energy: -177.789889 where: bonds (distance) C4'-P energy: -41.466 bonds (distance) P-C4' energy: -45.305 flat angles C4'-P-C4' energy: -49.496 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -24.163 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: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -369.796526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.796526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.796526 (E_RNA) where: Base-Base interactions energy: -198.791 where: short stacking energy: -113.801 Base-Backbone interact. energy: -2.842 local terms energy: -168.162943 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -50.326 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -19.315 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: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -346.445709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.445709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.445709 (E_RNA) where: Base-Base interactions energy: -204.664 where: short stacking energy: -86.678 Base-Backbone interact. energy: -2.154 local terms energy: -139.627802 where: bonds (distance) C4'-P energy: -33.849 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -2.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -942.633947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.633947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.633947 (E_RNA) where: Base-Base interactions energy: -660.263 where: short stacking energy: -273.799 Base-Backbone interact. energy: -3.189 local terms energy: -279.182120 where: bonds (distance) C4'-P energy: -48.511 bonds (distance) P-C4' energy: -56.050 flat angles C4'-P-C4' energy: -54.385 flat angles P-C4'-P energy: -46.180 tors. eta vs tors. theta energy: -74.056 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: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -912.346132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.346132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.346132 (E_RNA) where: Base-Base interactions energy: -632.074 where: short stacking energy: -281.289 Base-Backbone interact. energy: -3.149 local terms energy: -277.122671 where: bonds (distance) C4'-P energy: -54.366 bonds (distance) P-C4' energy: -52.986 flat angles C4'-P-C4' energy: -53.989 flat angles P-C4'-P energy: -39.595 tors. eta vs tors. theta energy: -76.187 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: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -838.369426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.369426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.369426 (E_RNA) where: Base-Base interactions energy: -560.689 where: short stacking energy: -256.549 Base-Backbone interact. energy: -0.493 local terms energy: -277.186924 where: bonds (distance) C4'-P energy: -53.837 bonds (distance) P-C4' energy: -50.281 flat angles C4'-P-C4' energy: -57.841 flat angles P-C4'-P energy: -39.541 tors. eta vs tors. theta energy: -75.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -843.769622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.769622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.769622 (E_RNA) where: Base-Base interactions energy: -583.105 where: short stacking energy: -253.581 Base-Backbone interact. energy: -3.681 local terms energy: -256.983589 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -53.248 flat angles C4'-P-C4' energy: -55.758 flat angles P-C4'-P energy: -41.067 tors. eta vs tors. theta energy: -63.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -770.187980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.187980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.187980 (E_RNA) where: Base-Base interactions energy: -528.402 where: short stacking energy: -249.877 Base-Backbone interact. energy: 1.507 local terms energy: -243.293118 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -51.134 flat angles P-C4'-P energy: -42.792 tors. eta vs tors. theta energy: -67.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -710.558721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.558721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.558721 (E_RNA) where: Base-Base interactions energy: -488.257 where: short stacking energy: -206.567 Base-Backbone interact. energy: -2.100 local terms energy: -220.202158 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -56.183 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -665.159128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.159128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.159128 (E_RNA) where: Base-Base interactions energy: -463.257 where: short stacking energy: -183.806 Base-Backbone interact. energy: 1.959 local terms energy: -203.860295 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -47.272 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -33.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -469.206216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.206216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.206216 (E_RNA) where: Base-Base interactions energy: -283.911 where: short stacking energy: -156.868 Base-Backbone interact. energy: -1.905 local terms energy: -183.389937 where: bonds (distance) C4'-P energy: -45.441 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -27.370 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: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -367.504379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.504379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.504379 (E_RNA) where: Base-Base interactions energy: -187.765 where: short stacking energy: -108.354 Base-Backbone interact. energy: -0.386 local terms energy: -179.353530 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -33.804 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: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -318.923317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.923317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.923317 (E_RNA) where: Base-Base interactions energy: -171.336 where: short stacking energy: -95.123 Base-Backbone interact. energy: 0.281 local terms energy: -147.867745 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -39.854 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: 0.790 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: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -941.057224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.057224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.057224 (E_RNA) where: Base-Base interactions energy: -647.518 where: short stacking energy: -283.194 Base-Backbone interact. energy: -2.702 local terms energy: -290.837169 where: bonds (distance) C4'-P energy: -50.886 bonds (distance) P-C4' energy: -52.717 flat angles C4'-P-C4' energy: -63.700 flat angles P-C4'-P energy: -42.292 tors. eta vs tors. theta energy: -81.243 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: 2, replica: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -910.683370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.683370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.683370 (E_RNA) where: Base-Base interactions energy: -627.204 where: short stacking energy: -288.185 Base-Backbone interact. energy: -0.833 local terms energy: -282.646324 where: bonds (distance) C4'-P energy: -50.904 bonds (distance) P-C4' energy: -54.969 flat angles C4'-P-C4' energy: -60.462 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -79.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -857.331219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.331219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.331219 (E_RNA) where: Base-Base interactions energy: -601.847 where: short stacking energy: -257.997 Base-Backbone interact. energy: -0.921 local terms energy: -254.563153 where: bonds (distance) C4'-P energy: -46.558 bonds (distance) P-C4' energy: -56.096 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -41.742 tors. eta vs tors. theta energy: -66.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -800.959222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.959222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.959222 (E_RNA) where: Base-Base interactions energy: -535.719 where: short stacking energy: -239.443 Base-Backbone interact. energy: 0.532 local terms energy: -265.772014 where: bonds (distance) C4'-P energy: -50.486 bonds (distance) P-C4' energy: -55.955 flat angles C4'-P-C4' energy: -55.357 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -66.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -777.124778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.124778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.124778 (E_RNA) where: Base-Base interactions energy: -537.963 where: short stacking energy: -239.762 Base-Backbone interact. energy: -0.745 local terms energy: -238.416218 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -51.582 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -66.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -687.694436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.694436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.694436 (E_RNA) where: Base-Base interactions energy: -481.534 where: short stacking energy: -175.684 Base-Backbone interact. energy: -2.395 local terms energy: -203.765074 where: bonds (distance) C4'-P energy: -34.182 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -58.261 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -32.079 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: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -711.925923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.925923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.925923 (E_RNA) where: Base-Base interactions energy: -488.212 where: short stacking energy: -198.276 Base-Backbone interact. energy: -1.584 local terms energy: -222.130068 where: bonds (distance) C4'-P energy: -49.732 bonds (distance) P-C4' energy: -50.814 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -35.997 tors. eta vs tors. theta energy: -43.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -481.617071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.617071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.617071 (E_RNA) where: Base-Base interactions energy: -293.596 where: short stacking energy: -129.653 Base-Backbone interact. energy: -2.518 local terms energy: -185.502255 where: bonds (distance) C4'-P energy: -55.331 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -34.207 tors. eta vs tors. theta energy: -15.417 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: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -330.995287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.995287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.995287 (E_RNA) where: Base-Base interactions energy: -186.793 where: short stacking energy: -102.370 Base-Backbone interact. energy: -2.987 local terms energy: -141.215760 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: 1.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -339.592345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.592345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.592345 (E_RNA) where: Base-Base interactions energy: -180.058 where: short stacking energy: -97.591 Base-Backbone interact. energy: -0.643 local terms energy: -158.891565 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -47.013 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -10.298 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: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -940.063054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.063054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.063054 (E_RNA) where: Base-Base interactions energy: -653.401 where: short stacking energy: -290.209 Base-Backbone interact. energy: -2.153 local terms energy: -284.509034 where: bonds (distance) C4'-P energy: -58.590 bonds (distance) P-C4' energy: -46.302 flat angles C4'-P-C4' energy: -57.897 flat angles P-C4'-P energy: -37.025 tors. eta vs tors. theta energy: -84.696 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: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -885.322358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.322358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.322358 (E_RNA) where: Base-Base interactions energy: -604.881 where: short stacking energy: -255.742 Base-Backbone interact. energy: -1.225 local terms energy: -279.216814 where: bonds (distance) C4'-P energy: -49.181 bonds (distance) P-C4' energy: -60.028 flat angles C4'-P-C4' energy: -62.559 flat angles P-C4'-P energy: -37.284 tors. eta vs tors. theta energy: -70.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -848.409909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.409909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.409909 (E_RNA) where: Base-Base interactions energy: -595.838 where: short stacking energy: -247.981 Base-Backbone interact. energy: 3.857 local terms energy: -256.429013 where: bonds (distance) C4'-P energy: -54.016 bonds (distance) P-C4' energy: -51.294 flat angles C4'-P-C4' energy: -55.208 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -62.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -809.517094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.517094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.517094 (E_RNA) where: Base-Base interactions energy: -574.576 where: short stacking energy: -256.332 Base-Backbone interact. energy: 2.596 local terms energy: -237.537579 where: bonds (distance) C4'-P energy: -44.160 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -58.493 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -63.213 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: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -781.104945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.104945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.104945 (E_RNA) where: Base-Base interactions energy: -546.176 where: short stacking energy: -238.516 Base-Backbone interact. energy: -1.928 local terms energy: -233.000954 where: bonds (distance) C4'-P energy: -50.511 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -59.664 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: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -686.583150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.583150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.583150 (E_RNA) where: Base-Base interactions energy: -457.821 where: short stacking energy: -200.630 Base-Backbone interact. energy: 5.293 local terms energy: -234.054873 where: bonds (distance) C4'-P energy: -42.371 bonds (distance) P-C4' energy: -50.453 flat angles C4'-P-C4' energy: -55.098 flat angles P-C4'-P energy: -41.779 tors. eta vs tors. theta energy: -44.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -672.009283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.009283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.009283 (E_RNA) where: Base-Base interactions energy: -460.660 where: short stacking energy: -202.548 Base-Backbone interact. energy: 1.069 local terms energy: -212.418056 where: bonds (distance) C4'-P energy: -53.801 bonds (distance) P-C4' energy: -51.195 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -37.864 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: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -476.393295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.393295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.393295 (E_RNA) where: Base-Base interactions energy: -273.319 where: short stacking energy: -147.035 Base-Backbone interact. energy: -0.665 local terms energy: -202.409118 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -51.773 flat angles C4'-P-C4' energy: -50.569 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -27.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -355.374499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.374499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.374499 (E_RNA) where: Base-Base interactions energy: -198.263 where: short stacking energy: -125.759 Base-Backbone interact. energy: 2.562 local terms energy: -159.673646 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -48.077 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -10.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -359.801377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.801377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.801377 (E_RNA) where: Base-Base interactions energy: -209.559 where: short stacking energy: -118.890 Base-Backbone interact. energy: 2.673 local terms energy: -152.915172 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -47.552 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -4.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -911.531483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.531483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.531483 (E_RNA) where: Base-Base interactions energy: -629.137 where: short stacking energy: -276.098 Base-Backbone interact. energy: -1.215 local terms energy: -281.179011 where: bonds (distance) C4'-P energy: -55.899 bonds (distance) P-C4' energy: -49.842 flat angles C4'-P-C4' energy: -63.942 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -75.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -927.012067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.012067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.012067 (E_RNA) where: Base-Base interactions energy: -634.612 where: short stacking energy: -273.012 Base-Backbone interact. energy: -2.171 local terms energy: -290.229202 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -56.385 flat angles C4'-P-C4' energy: -59.201 flat angles P-C4'-P energy: -48.071 tors. eta vs tors. theta energy: -79.679 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: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -848.522830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.522830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.522830 (E_RNA) where: Base-Base interactions energy: -598.798 where: short stacking energy: -258.882 Base-Backbone interact. energy: -0.868 local terms energy: -248.856452 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -50.917 flat angles C4'-P-C4' energy: -59.998 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -64.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -841.481356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.481356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.481356 (E_RNA) where: Base-Base interactions energy: -583.084 where: short stacking energy: -249.820 Base-Backbone interact. energy: 1.557 local terms energy: -259.954565 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -60.877 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -72.254 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: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -740.031574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.031574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.031574 (E_RNA) where: Base-Base interactions energy: -501.704 where: short stacking energy: -216.530 Base-Backbone interact. energy: -0.686 local terms energy: -237.641240 where: bonds (distance) C4'-P energy: -53.216 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -59.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -662.313772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.313772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.313772 (E_RNA) where: Base-Base interactions energy: -451.815 where: short stacking energy: -194.234 Base-Backbone interact. energy: -2.947 local terms energy: -207.551665 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -53.750 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -42.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -672.489666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.489666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.489666 (E_RNA) where: Base-Base interactions energy: -456.237 where: short stacking energy: -205.526 Base-Backbone interact. energy: 1.338 local terms energy: -217.591020 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -46.491 flat angles C4'-P-C4' energy: -51.190 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -44.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -455.100085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.100085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.100085 (E_RNA) where: Base-Base interactions energy: -275.461 where: short stacking energy: -136.206 Base-Backbone interact. energy: 1.027 local terms energy: -180.665709 where: bonds (distance) C4'-P energy: -46.013 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -49.604 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -16.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -400.193176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.193176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.193176 (E_RNA) where: Base-Base interactions energy: -222.101 where: short stacking energy: -109.791 Base-Backbone interact. energy: -1.094 local terms energy: -176.998060 where: bonds (distance) C4'-P energy: -51.357 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -52.359 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -13.434 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: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -321.825713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.825713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.825713 (E_RNA) where: Base-Base interactions energy: -142.021 where: short stacking energy: -87.005 Base-Backbone interact. energy: -1.859 local terms energy: -177.945019 where: bonds (distance) C4'-P energy: -50.030 bonds (distance) P-C4' energy: -53.964 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -4.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -914.208959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.208959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.208959 (E_RNA) where: Base-Base interactions energy: -635.684 where: short stacking energy: -285.271 Base-Backbone interact. energy: 0.080 local terms energy: -278.604425 where: bonds (distance) C4'-P energy: -51.020 bonds (distance) P-C4' energy: -53.473 flat angles C4'-P-C4' energy: -55.176 flat angles P-C4'-P energy: -43.494 tors. eta vs tors. theta energy: -75.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -934.877264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.877264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.877264 (E_RNA) where: Base-Base interactions energy: -645.917 where: short stacking energy: -273.255 Base-Backbone interact. energy: -1.410 local terms energy: -287.550288 where: bonds (distance) C4'-P energy: -47.330 bonds (distance) P-C4' energy: -61.938 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -38.830 tors. eta vs tors. theta energy: -84.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -863.026410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.026410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.026410 (E_RNA) where: Base-Base interactions energy: -602.490 where: short stacking energy: -272.432 Base-Backbone interact. energy: -0.570 local terms energy: -259.967204 where: bonds (distance) C4'-P energy: -44.195 bonds (distance) P-C4' energy: -47.443 flat angles C4'-P-C4' energy: -60.563 flat angles P-C4'-P energy: -38.342 tors. eta vs tors. theta energy: -69.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -857.823525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.823525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.823525 (E_RNA) where: Base-Base interactions energy: -590.874 where: short stacking energy: -259.993 Base-Backbone interact. energy: -0.656 local terms energy: -266.293179 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -58.496 flat angles C4'-P-C4' energy: -56.250 flat angles P-C4'-P energy: -39.461 tors. eta vs tors. theta energy: -65.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -729.530462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.530462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.530462 (E_RNA) where: Base-Base interactions energy: -477.405 where: short stacking energy: -212.851 Base-Backbone interact. energy: -0.841 local terms energy: -251.284712 where: bonds (distance) C4'-P energy: -48.642 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -47.820 flat angles P-C4'-P energy: -37.935 tors. eta vs tors. theta energy: -70.576 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: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -710.870662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.870662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.870662 (E_RNA) where: Base-Base interactions energy: -493.136 where: short stacking energy: -211.176 Base-Backbone interact. energy: -0.522 local terms energy: -217.213034 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -55.795 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -56.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -656.676968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.676968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.676968 (E_RNA) where: Base-Base interactions energy: -444.887 where: short stacking energy: -196.585 Base-Backbone interact. energy: -1.781 local terms energy: -210.008787 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -36.839 flat angles C4'-P-C4' energy: -58.259 flat angles P-C4'-P energy: -33.995 tors. eta vs tors. theta energy: -44.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -453.332431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.332431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.332431 (E_RNA) where: Base-Base interactions energy: -262.808 where: short stacking energy: -143.547 Base-Backbone interact. energy: -0.518 local terms energy: -190.006653 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -41.335 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -26.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -341.453703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.453703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.453703 (E_RNA) where: Base-Base interactions energy: -168.100 where: short stacking energy: -92.777 Base-Backbone interact. energy: 0.505 local terms energy: -173.858342 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -51.355 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -35.676 tors. eta vs tors. theta energy: -9.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -317.202998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.202998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.202998 (E_RNA) where: Base-Base interactions energy: -149.539 where: short stacking energy: -76.657 Base-Backbone interact. energy: 2.458 local terms energy: -170.122814 where: bonds (distance) C4'-P energy: -50.727 bonds (distance) P-C4' energy: -48.908 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -2.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -944.891786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.891786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.891786 (E_RNA) where: Base-Base interactions energy: -666.287 where: short stacking energy: -284.636 Base-Backbone interact. energy: -1.287 local terms energy: -277.318006 where: bonds (distance) C4'-P energy: -53.080 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -54.758 flat angles P-C4'-P energy: -43.760 tors. eta vs tors. theta energy: -83.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -900.443150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.443150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.443150 (E_RNA) where: Base-Base interactions energy: -611.221 where: short stacking energy: -287.220 Base-Backbone interact. energy: -0.769 local terms energy: -288.453423 where: bonds (distance) C4'-P energy: -55.175 bonds (distance) P-C4' energy: -54.274 flat angles C4'-P-C4' energy: -62.241 flat angles P-C4'-P energy: -40.729 tors. eta vs tors. theta energy: -76.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -886.636264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.636264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.636264 (E_RNA) where: Base-Base interactions energy: -615.720 where: short stacking energy: -268.444 Base-Backbone interact. energy: -1.399 local terms energy: -269.517533 where: bonds (distance) C4'-P energy: -55.644 bonds (distance) P-C4' energy: -51.626 flat angles C4'-P-C4' energy: -55.075 flat angles P-C4'-P energy: -39.654 tors. eta vs tors. theta energy: -67.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -822.832844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.832844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.832844 (E_RNA) where: Base-Base interactions energy: -561.918 where: short stacking energy: -264.890 Base-Backbone interact. energy: -0.814 local terms energy: -260.101068 where: bonds (distance) C4'-P energy: -53.943 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -58.504 flat angles P-C4'-P energy: -31.844 tors. eta vs tors. theta energy: -71.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -707.365064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.365064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.365064 (E_RNA) where: Base-Base interactions energy: -468.499 where: short stacking energy: -219.506 Base-Backbone interact. energy: -1.789 local terms energy: -237.077954 where: bonds (distance) C4'-P energy: -52.100 bonds (distance) P-C4' energy: -48.192 flat angles C4'-P-C4' energy: -52.510 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -761.963015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.963015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.963015 (E_RNA) where: Base-Base interactions energy: -503.334 where: short stacking energy: -225.549 Base-Backbone interact. energy: -0.411 local terms energy: -258.218380 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -52.372 flat angles C4'-P-C4' energy: -59.177 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -73.391 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: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -625.723025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.723025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.723025 (E_RNA) where: Base-Base interactions energy: -421.030 where: short stacking energy: -160.774 Base-Backbone interact. energy: 0.434 local terms energy: -205.127144 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -52.422 flat angles P-C4'-P energy: -28.517 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: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -492.879187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.879187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.879187 (E_RNA) where: Base-Base interactions energy: -307.302 where: short stacking energy: -150.858 Base-Backbone interact. energy: 1.366 local terms energy: -186.943835 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -48.689 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -344.077896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.077896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.077896 (E_RNA) where: Base-Base interactions energy: -187.539 where: short stacking energy: -118.372 Base-Backbone interact. energy: 4.761 local terms energy: -161.299990 where: bonds (distance) C4'-P energy: -44.027 bonds (distance) P-C4' energy: -49.193 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -8.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -335.750824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.750824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.750824 (E_RNA) where: Base-Base interactions energy: -165.484 where: short stacking energy: -78.806 Base-Backbone interact. energy: -2.401 local terms energy: -167.866377 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -6.857 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: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -934.456563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.456563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.456563 (E_RNA) where: Base-Base interactions energy: -652.938 where: short stacking energy: -275.792 Base-Backbone interact. energy: -0.954 local terms energy: -280.564002 where: bonds (distance) C4'-P energy: -49.856 bonds (distance) P-C4' energy: -56.166 flat angles C4'-P-C4' energy: -53.670 flat angles P-C4'-P energy: -41.740 tors. eta vs tors. theta energy: -79.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -918.534455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.534455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.534455 (E_RNA) where: Base-Base interactions energy: -631.181 where: short stacking energy: -281.106 Base-Backbone interact. energy: -1.974 local terms energy: -285.379281 where: bonds (distance) C4'-P energy: -52.384 bonds (distance) P-C4' energy: -50.156 flat angles C4'-P-C4' energy: -63.702 flat angles P-C4'-P energy: -37.113 tors. eta vs tors. theta energy: -82.024 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: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -859.341960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.341960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.341960 (E_RNA) where: Base-Base interactions energy: -609.727 where: short stacking energy: -249.951 Base-Backbone interact. energy: -1.375 local terms energy: -248.240082 where: bonds (distance) C4'-P energy: -55.113 bonds (distance) P-C4' energy: -50.031 flat angles C4'-P-C4' energy: -45.289 flat angles P-C4'-P energy: -40.638 tors. eta vs tors. theta energy: -57.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -816.722844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.722844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.722844 (E_RNA) where: Base-Base interactions energy: -548.289 where: short stacking energy: -250.937 Base-Backbone interact. energy: -0.673 local terms energy: -267.760529 where: bonds (distance) C4'-P energy: -49.461 bonds (distance) P-C4' energy: -53.023 flat angles C4'-P-C4' energy: -61.408 flat angles P-C4'-P energy: -40.558 tors. eta vs tors. theta energy: -63.310 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: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -752.207383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.207383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.207383 (E_RNA) where: Base-Base interactions energy: -508.632 where: short stacking energy: -230.118 Base-Backbone interact. energy: -1.756 local terms energy: -241.819228 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -46.334 flat angles C4'-P-C4' energy: -57.224 flat angles P-C4'-P energy: -39.729 tors. eta vs tors. theta energy: -58.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -730.727414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.727414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.727414 (E_RNA) where: Base-Base interactions energy: -486.564 where: short stacking energy: -209.323 Base-Backbone interact. energy: -1.480 local terms energy: -242.683017 where: bonds (distance) C4'-P energy: -57.698 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -50.240 flat angles P-C4'-P energy: -38.044 tors. eta vs tors. theta energy: -53.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -618.685024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.685024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.685024 (E_RNA) where: Base-Base interactions energy: -405.932 where: short stacking energy: -185.370 Base-Backbone interact. energy: -0.457 local terms energy: -212.295702 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -49.828 flat angles P-C4'-P energy: -38.121 tors. eta vs tors. theta energy: -34.846 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: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -489.094446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.094446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.094446 (E_RNA) where: Base-Base interactions energy: -298.398 where: short stacking energy: -160.514 Base-Backbone interact. energy: -0.669 local terms energy: -190.027500 where: bonds (distance) C4'-P energy: -38.110 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -45.414 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -27.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -356.771372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.771372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.771372 (E_RNA) where: Base-Base interactions energy: -186.914 where: short stacking energy: -107.745 Base-Backbone interact. energy: 0.164 local terms energy: -170.020883 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -16.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -361.337607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.337607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.337607 (E_RNA) where: Base-Base interactions energy: -194.372 where: short stacking energy: -107.129 Base-Backbone interact. energy: 1.314 local terms energy: -168.279050 where: bonds (distance) C4'-P energy: -53.132 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -12.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -937.318733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.318733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.318733 (E_RNA) where: Base-Base interactions energy: -639.692 where: short stacking energy: -254.312 Base-Backbone interact. energy: -4.056 local terms energy: -293.569975 where: bonds (distance) C4'-P energy: -51.419 bonds (distance) P-C4' energy: -58.328 flat angles C4'-P-C4' energy: -60.510 flat angles P-C4'-P energy: -45.648 tors. eta vs tors. theta energy: -77.665 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: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -918.454670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.454670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.454670 (E_RNA) where: Base-Base interactions energy: -632.730 where: short stacking energy: -289.034 Base-Backbone interact. energy: -1.228 local terms energy: -284.496206 where: bonds (distance) C4'-P energy: -54.094 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -61.945 flat angles P-C4'-P energy: -41.587 tors. eta vs tors. theta energy: -82.028 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: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -832.015302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.015302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.015302 (E_RNA) where: Base-Base interactions energy: -577.240 where: short stacking energy: -257.357 Base-Backbone interact. energy: -1.568 local terms energy: -253.207394 where: bonds (distance) C4'-P energy: -46.978 bonds (distance) P-C4' energy: -50.894 flat angles C4'-P-C4' energy: -58.368 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -62.332 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: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -837.333751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.333751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.333751 (E_RNA) where: Base-Base interactions energy: -565.888 where: short stacking energy: -241.937 Base-Backbone interact. energy: -1.109 local terms energy: -270.336352 where: bonds (distance) C4'-P energy: -55.576 bonds (distance) P-C4' energy: -52.388 flat angles C4'-P-C4' energy: -61.605 flat angles P-C4'-P energy: -35.406 tors. eta vs tors. theta energy: -65.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -739.934770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.934770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.934770 (E_RNA) where: Base-Base interactions energy: -487.336 where: short stacking energy: -217.213 Base-Backbone interact. energy: -1.596 local terms energy: -251.003468 where: bonds (distance) C4'-P energy: -50.913 bonds (distance) P-C4' energy: -54.741 flat angles C4'-P-C4' energy: -57.015 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -54.195 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: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -681.625188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.625188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.625188 (E_RNA) where: Base-Base interactions energy: -453.543 where: short stacking energy: -173.233 Base-Backbone interact. energy: -1.589 local terms energy: -226.493288 where: bonds (distance) C4'-P energy: -47.262 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -55.506 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -41.054 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: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -601.324996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.324996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.324996 (E_RNA) where: Base-Base interactions energy: -382.940 where: short stacking energy: -174.450 Base-Backbone interact. energy: 1.888 local terms energy: -220.273022 where: bonds (distance) C4'-P energy: -51.990 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -49.277 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -498.379470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.379470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.379470 (E_RNA) where: Base-Base interactions energy: -296.960 where: short stacking energy: -161.669 Base-Backbone interact. energy: -0.047 local terms energy: -201.372056 where: bonds (distance) C4'-P energy: -44.268 bonds (distance) P-C4' energy: -38.251 flat angles C4'-P-C4' energy: -53.481 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -30.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -342.165542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.165542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.165542 (E_RNA) where: Base-Base interactions energy: -192.996 where: short stacking energy: -130.164 Base-Backbone interact. energy: 0.025 local terms energy: -149.193755 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -14.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -330.439584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.439584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.439584 (E_RNA) where: Base-Base interactions energy: -190.658 where: short stacking energy: -90.604 Base-Backbone interact. energy: -2.188 local terms energy: -137.594286 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -0.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -941.780319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.780319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.780319 (E_RNA) where: Base-Base interactions energy: -658.451 where: short stacking energy: -264.461 Base-Backbone interact. energy: -1.549 local terms energy: -281.780143 where: bonds (distance) C4'-P energy: -55.475 bonds (distance) P-C4' energy: -52.625 flat angles C4'-P-C4' energy: -58.944 flat angles P-C4'-P energy: -43.650 tors. eta vs tors. theta energy: -71.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -911.705215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.705215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.705215 (E_RNA) where: Base-Base interactions energy: -616.910 where: short stacking energy: -284.313 Base-Backbone interact. energy: -0.108 local terms energy: -294.686630 where: bonds (distance) C4'-P energy: -59.406 bonds (distance) P-C4' energy: -51.169 flat angles C4'-P-C4' energy: -58.953 flat angles P-C4'-P energy: -46.079 tors. eta vs tors. theta energy: -79.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -851.071642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.071642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.071642 (E_RNA) where: Base-Base interactions energy: -584.837 where: short stacking energy: -255.062 Base-Backbone interact. energy: -1.642 local terms energy: -264.591932 where: bonds (distance) C4'-P energy: -48.903 bonds (distance) P-C4' energy: -53.861 flat angles C4'-P-C4' energy: -55.132 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -71.122 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: 77 Temperature: 1.050000 Total energy: -839.774750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.774750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.774750 (E_RNA) where: Base-Base interactions energy: -581.329 where: short stacking energy: -253.537 Base-Backbone interact. energy: -0.701 local terms energy: -257.745199 where: bonds (distance) C4'-P energy: -51.844 bonds (distance) P-C4' energy: -42.571 flat angles C4'-P-C4' energy: -61.497 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -70.178 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: 77 Temperature: 1.100000 Total energy: -757.836027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.836027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.836027 (E_RNA) where: Base-Base interactions energy: -511.643 where: short stacking energy: -210.238 Base-Backbone interact. energy: -0.614 local terms energy: -245.579467 where: bonds (distance) C4'-P energy: -47.534 bonds (distance) P-C4' energy: -45.549 flat angles C4'-P-C4' energy: -47.734 flat angles P-C4'-P energy: -40.496 tors. eta vs tors. theta energy: -64.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -694.433237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.433237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.433237 (E_RNA) where: Base-Base interactions energy: -484.945 where: short stacking energy: -189.255 Base-Backbone interact. energy: -0.740 local terms energy: -208.748734 where: bonds (distance) C4'-P energy: -47.576 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -35.873 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -545.536189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.536189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.536189 (E_RNA) where: Base-Base interactions energy: -334.228 where: short stacking energy: -162.768 Base-Backbone interact. energy: -0.468 local terms energy: -210.840328 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -56.227 flat angles C4'-P-C4' energy: -48.690 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -40.174 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: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -493.600593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.600593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.600593 (E_RNA) where: Base-Base interactions energy: -299.113 where: short stacking energy: -164.296 Base-Backbone interact. energy: 0.190 local terms energy: -194.678284 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -38.864 flat angles C4'-P-C4' energy: -50.589 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -360.909122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.909122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.909122 (E_RNA) where: Base-Base interactions energy: -188.834 where: short stacking energy: -116.168 Base-Backbone interact. energy: -1.397 local terms energy: -170.677440 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -38.480 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -11.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -340.173758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.173758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.173758 (E_RNA) where: Base-Base interactions energy: -182.555 where: short stacking energy: -110.580 Base-Backbone interact. energy: 0.759 local terms energy: -158.377225 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -15.574 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: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -968.457281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.457281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.457281 (E_RNA) where: Base-Base interactions energy: -671.919 where: short stacking energy: -273.752 Base-Backbone interact. energy: -3.892 local terms energy: -292.646128 where: bonds (distance) C4'-P energy: -59.260 bonds (distance) P-C4' energy: -52.438 flat angles C4'-P-C4' energy: -58.181 flat angles P-C4'-P energy: -43.812 tors. eta vs tors. theta energy: -78.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -912.857910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.857910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.857910 (E_RNA) where: Base-Base interactions energy: -620.074 where: short stacking energy: -256.046 Base-Backbone interact. energy: -1.139 local terms energy: -291.645002 where: bonds (distance) C4'-P energy: -57.571 bonds (distance) P-C4' energy: -55.512 flat angles C4'-P-C4' energy: -62.437 flat angles P-C4'-P energy: -40.776 tors. eta vs tors. theta energy: -75.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -855.891212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.891212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.891212 (E_RNA) where: Base-Base interactions energy: -596.894 where: short stacking energy: -259.531 Base-Backbone interact. energy: 2.874 local terms energy: -261.871137 where: bonds (distance) C4'-P energy: -54.306 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -58.004 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -68.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -841.157618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.157618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.157618 (E_RNA) where: Base-Base interactions energy: -569.222 where: short stacking energy: -254.534 Base-Backbone interact. energy: -0.863 local terms energy: -271.072691 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -51.017 flat angles C4'-P-C4' energy: -64.633 flat angles P-C4'-P energy: -38.733 tors. eta vs tors. theta energy: -76.259 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: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -756.137039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.137039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.137039 (E_RNA) where: Base-Base interactions energy: -521.296 where: short stacking energy: -207.209 Base-Backbone interact. energy: -0.995 local terms energy: -233.846331 where: bonds (distance) C4'-P energy: -56.114 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -48.850 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -723.523123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.523123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.523123 (E_RNA) where: Base-Base interactions energy: -498.755 where: short stacking energy: -205.566 Base-Backbone interact. energy: 1.723 local terms energy: -226.491688 where: bonds (distance) C4'-P energy: -39.152 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -54.260 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -54.706 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: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -615.985660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.985660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.985660 (E_RNA) where: Base-Base interactions energy: -440.441 where: short stacking energy: -156.733 Base-Backbone interact. energy: 0.002 local terms energy: -175.546918 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -44.440 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -29.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -547.662907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.662907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.662907 (E_RNA) where: Base-Base interactions energy: -342.226 where: short stacking energy: -174.466 Base-Backbone interact. energy: 1.271 local terms energy: -206.707393 where: bonds (distance) C4'-P energy: -55.868 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -51.177 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -32.463 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: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -343.725363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.725363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.725363 (E_RNA) where: Base-Base interactions energy: -183.700 where: short stacking energy: -112.917 Base-Backbone interact. energy: -0.823 local terms energy: -159.202594 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -49.976 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -16.556 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: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -343.905407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.905407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.905407 (E_RNA) where: Base-Base interactions energy: -181.713 where: short stacking energy: -102.829 Base-Backbone interact. energy: 1.407 local terms energy: -163.599417 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -38.636 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -10.045 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: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -957.335504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.335504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.335504 (E_RNA) where: Base-Base interactions energy: -670.957 where: short stacking energy: -274.065 Base-Backbone interact. energy: -0.307 local terms energy: -286.070558 where: bonds (distance) C4'-P energy: -50.556 bonds (distance) P-C4' energy: -56.958 flat angles C4'-P-C4' energy: -56.724 flat angles P-C4'-P energy: -41.413 tors. eta vs tors. theta energy: -80.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -923.583330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.583330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.583330 (E_RNA) where: Base-Base interactions energy: -641.595 where: short stacking energy: -298.706 Base-Backbone interact. energy: -1.819 local terms energy: -280.169628 where: bonds (distance) C4'-P energy: -48.442 bonds (distance) P-C4' energy: -51.713 flat angles C4'-P-C4' energy: -54.514 flat angles P-C4'-P energy: -44.102 tors. eta vs tors. theta energy: -81.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -838.290216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.290216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.290216 (E_RNA) where: Base-Base interactions energy: -580.755 where: short stacking energy: -234.968 Base-Backbone interact. energy: 0.925 local terms energy: -258.460216 where: bonds (distance) C4'-P energy: -49.066 bonds (distance) P-C4' energy: -54.989 flat angles C4'-P-C4' energy: -58.346 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -63.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -844.717027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.717027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.717027 (E_RNA) where: Base-Base interactions energy: -586.073 where: short stacking energy: -258.360 Base-Backbone interact. energy: -1.269 local terms energy: -257.374523 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -53.418 flat angles C4'-P-C4' energy: -55.707 flat angles P-C4'-P energy: -38.599 tors. eta vs tors. theta energy: -70.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -732.037890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.037890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.037890 (E_RNA) where: Base-Base interactions energy: -493.743 where: short stacking energy: -210.936 Base-Backbone interact. energy: 0.881 local terms energy: -239.175843 where: bonds (distance) C4'-P energy: -55.284 bonds (distance) P-C4' energy: -53.953 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -51.322 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: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -741.527422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.527422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.527422 (E_RNA) where: Base-Base interactions energy: -513.004 where: short stacking energy: -208.904 Base-Backbone interact. energy: -0.160 local terms energy: -228.363461 where: bonds (distance) C4'-P energy: -42.013 bonds (distance) P-C4' energy: -50.453 flat angles C4'-P-C4' energy: -45.931 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -55.781 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: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -602.676452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.676452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.676452 (E_RNA) where: Base-Base interactions energy: -407.571 where: short stacking energy: -166.610 Base-Backbone interact. energy: -0.196 local terms energy: -194.910148 where: bonds (distance) C4'-P energy: -49.471 bonds (distance) P-C4' energy: -46.698 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -28.167 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: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -553.372397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.372397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.372397 (E_RNA) where: Base-Base interactions energy: -344.806 where: short stacking energy: -149.956 Base-Backbone interact. energy: -1.676 local terms energy: -206.891289 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -47.782 flat angles C4'-P-C4' energy: -44.806 flat angles P-C4'-P energy: -38.732 tors. eta vs tors. theta energy: -27.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -335.088874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.088874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.088874 (E_RNA) where: Base-Base interactions energy: -176.753 where: short stacking energy: -104.601 Base-Backbone interact. energy: 2.418 local terms energy: -160.753898 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -17.761 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: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -325.260585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.260585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.260585 (E_RNA) where: Base-Base interactions energy: -168.655 where: short stacking energy: -104.305 Base-Backbone interact. energy: 1.486 local terms energy: -158.092173 where: bonds (distance) C4'-P energy: -54.507 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -4.190 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: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -961.204094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.204094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.204094 (E_RNA) where: Base-Base interactions energy: -676.841 where: short stacking energy: -275.865 Base-Backbone interact. energy: -1.578 local terms energy: -282.784802 where: bonds (distance) C4'-P energy: -53.592 bonds (distance) P-C4' energy: -54.359 flat angles C4'-P-C4' energy: -59.041 flat angles P-C4'-P energy: -38.469 tors. eta vs tors. theta energy: -77.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -927.976591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.976591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.976591 (E_RNA) where: Base-Base interactions energy: -644.752 where: short stacking energy: -289.330 Base-Backbone interact. energy: -1.019 local terms energy: -282.205902 where: bonds (distance) C4'-P energy: -52.843 bonds (distance) P-C4' energy: -47.909 flat angles C4'-P-C4' energy: -60.657 flat angles P-C4'-P energy: -45.153 tors. eta vs tors. theta energy: -75.644 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: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -867.501327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.501327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.501327 (E_RNA) where: Base-Base interactions energy: -592.661 where: short stacking energy: -270.415 Base-Backbone interact. energy: -0.419 local terms energy: -274.421597 where: bonds (distance) C4'-P energy: -46.293 bonds (distance) P-C4' energy: -50.960 flat angles C4'-P-C4' energy: -60.399 flat angles P-C4'-P energy: -38.713 tors. eta vs tors. theta energy: -78.057 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: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -843.197949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.197949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.197949 (E_RNA) where: Base-Base interactions energy: -579.985 where: short stacking energy: -242.402 Base-Backbone interact. energy: -1.613 local terms energy: -261.599150 where: bonds (distance) C4'-P energy: -48.241 bonds (distance) P-C4' energy: -51.816 flat angles C4'-P-C4' energy: -57.401 flat angles P-C4'-P energy: -37.397 tors. eta vs tors. theta energy: -66.744 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: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -738.360027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.360027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.360027 (E_RNA) where: Base-Base interactions energy: -519.435 where: short stacking energy: -195.968 Base-Backbone interact. energy: -0.188 local terms energy: -218.737449 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -45.697 flat angles C4'-P-C4' energy: -53.361 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -47.413 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: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -731.509127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.509127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.509127 (E_RNA) where: Base-Base interactions energy: -510.847 where: short stacking energy: -211.865 Base-Backbone interact. energy: -1.281 local terms energy: -219.381740 where: bonds (distance) C4'-P energy: -49.037 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -51.418 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -595.198127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.198127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.198127 (E_RNA) where: Base-Base interactions energy: -397.289 where: short stacking energy: -190.324 Base-Backbone interact. energy: -1.528 local terms energy: -196.381338 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -40.117 flat angles C4'-P-C4' energy: -52.018 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -45.276 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: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -552.280979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.280979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.280979 (E_RNA) where: Base-Base interactions energy: -352.108 where: short stacking energy: -163.113 Base-Backbone interact. energy: -2.916 local terms energy: -197.256851 where: bonds (distance) C4'-P energy: -50.520 bonds (distance) P-C4' energy: -43.099 flat angles C4'-P-C4' energy: -42.191 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -33.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -359.260824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.260824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.260824 (E_RNA) where: Base-Base interactions energy: -187.572 where: short stacking energy: -105.040 Base-Backbone interact. energy: 0.603 local terms energy: -172.291661 where: bonds (distance) C4'-P energy: -49.782 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -10.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -334.169000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.169000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.169000 (E_RNA) where: Base-Base interactions energy: -159.378 where: short stacking energy: -95.174 Base-Backbone interact. energy: 0.769 local terms energy: -175.560310 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -54.697 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -8.391 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: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -954.802572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.802572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.802572 (E_RNA) where: Base-Base interactions energy: -667.626 where: short stacking energy: -268.464 Base-Backbone interact. energy: -3.413 local terms energy: -283.764254 where: bonds (distance) C4'-P energy: -54.048 bonds (distance) P-C4' energy: -50.285 flat angles C4'-P-C4' energy: -55.860 flat angles P-C4'-P energy: -43.422 tors. eta vs tors. theta energy: -80.149 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: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -878.589184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.589184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.589184 (E_RNA) where: Base-Base interactions energy: -609.090 where: short stacking energy: -279.973 Base-Backbone interact. energy: -0.789 local terms energy: -268.709621 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -51.010 flat angles C4'-P-C4' energy: -57.022 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -76.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -903.027184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.027184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.027184 (E_RNA) where: Base-Base interactions energy: -619.477 where: short stacking energy: -287.212 Base-Backbone interact. energy: -1.275 local terms energy: -282.274587 where: bonds (distance) C4'-P energy: -52.369 bonds (distance) P-C4' energy: -56.305 flat angles C4'-P-C4' energy: -59.315 flat angles P-C4'-P energy: -36.227 tors. eta vs tors. theta energy: -78.058 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: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -824.937374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.937374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.937374 (E_RNA) where: Base-Base interactions energy: -581.734 where: short stacking energy: -239.538 Base-Backbone interact. energy: -4.623 local terms energy: -238.580386 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -50.969 flat angles C4'-P-C4' energy: -51.120 flat angles P-C4'-P energy: -37.396 tors. eta vs tors. theta energy: -56.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -728.676747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.676747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.676747 (E_RNA) where: Base-Base interactions energy: -503.163 where: short stacking energy: -209.949 Base-Backbone interact. energy: -1.241 local terms energy: -224.273271 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -58.728 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -727.859429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.859429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.859429 (E_RNA) where: Base-Base interactions energy: -478.719 where: short stacking energy: -213.689 Base-Backbone interact. energy: -0.175 local terms energy: -248.965574 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -59.918 flat angles C4'-P-C4' energy: -51.446 flat angles P-C4'-P energy: -35.639 tors. eta vs tors. theta energy: -57.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -609.868919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.868919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.868919 (E_RNA) where: Base-Base interactions energy: -394.069 where: short stacking energy: -170.206 Base-Backbone interact. energy: -1.253 local terms energy: -214.547126 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -63.532 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -32.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -568.346838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.346838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.346838 (E_RNA) where: Base-Base interactions energy: -346.849 where: short stacking energy: -159.753 Base-Backbone interact. energy: -0.728 local terms energy: -220.768928 where: bonds (distance) C4'-P energy: -52.034 bonds (distance) P-C4' energy: -48.077 flat angles C4'-P-C4' energy: -55.606 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -36.163 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: 81 Temperature: 1.300000 Total energy: -329.847145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.847145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.847145 (E_RNA) where: Base-Base interactions energy: -170.832 where: short stacking energy: -108.163 Base-Backbone interact. energy: -0.762 local terms energy: -158.253088 where: bonds (distance) C4'-P energy: -47.939 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -37.717 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -0.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -310.132951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.132951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.132951 (E_RNA) where: Base-Base interactions energy: -157.997 where: short stacking energy: -95.450 Base-Backbone interact. energy: 1.687 local terms energy: -153.823499 where: bonds (distance) C4'-P energy: -47.379 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -5.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -949.167997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.167997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.167997 (E_RNA) where: Base-Base interactions energy: -666.921 where: short stacking energy: -268.777 Base-Backbone interact. energy: -1.187 local terms energy: -281.060440 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -62.089 flat angles C4'-P-C4' energy: -55.617 flat angles P-C4'-P energy: -37.870 tors. eta vs tors. theta energy: -81.471 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: 82 Temperature: 0.950000 Total energy: -882.807716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.807716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.807716 (E_RNA) where: Base-Base interactions energy: -595.892 where: short stacking energy: -271.340 Base-Backbone interact. energy: -0.195 local terms energy: -286.720456 where: bonds (distance) C4'-P energy: -58.599 bonds (distance) P-C4' energy: -59.158 flat angles C4'-P-C4' energy: -59.731 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -80.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -917.797293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.797293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.797293 (E_RNA) where: Base-Base interactions energy: -630.835 where: short stacking energy: -288.515 Base-Backbone interact. energy: -1.592 local terms energy: -285.370536 where: bonds (distance) C4'-P energy: -50.288 bonds (distance) P-C4' energy: -56.854 flat angles C4'-P-C4' energy: -63.208 flat angles P-C4'-P energy: -37.002 tors. eta vs tors. theta energy: -78.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -797.128121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.128121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.128121 (E_RNA) where: Base-Base interactions energy: -556.426 where: short stacking energy: -234.915 Base-Backbone interact. energy: -2.223 local terms energy: -238.478253 where: bonds (distance) C4'-P energy: -46.464 bonds (distance) P-C4' energy: -51.726 flat angles C4'-P-C4' energy: -54.848 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -58.220 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: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -724.227110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.227110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.227110 (E_RNA) where: Base-Base interactions energy: -502.102 where: short stacking energy: -207.063 Base-Backbone interact. energy: 0.069 local terms energy: -222.194149 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -51.899 flat angles C4'-P-C4' energy: -48.490 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -734.019559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.019559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.019559 (E_RNA) where: Base-Base interactions energy: -500.802 where: short stacking energy: -209.089 Base-Backbone interact. energy: -0.685 local terms energy: -232.532561 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -49.422 flat angles C4'-P-C4' energy: -52.364 flat angles P-C4'-P energy: -39.443 tors. eta vs tors. theta energy: -53.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -561.420376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.420376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.420376 (E_RNA) where: Base-Base interactions energy: -354.008 where: short stacking energy: -150.698 Base-Backbone interact. energy: -1.074 local terms energy: -206.338990 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -52.593 flat angles C4'-P-C4' energy: -46.195 flat angles P-C4'-P energy: -35.341 tors. eta vs tors. theta energy: -28.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -517.998804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.998804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.998804 (E_RNA) where: Base-Base interactions energy: -325.039 where: short stacking energy: -131.409 Base-Backbone interact. energy: -1.771 local terms energy: -191.189605 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -53.292 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -36.484 tors. eta vs tors. theta energy: -12.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -332.380424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.380424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.380424 (E_RNA) where: Base-Base interactions energy: -165.256 where: short stacking energy: -80.305 Base-Backbone interact. energy: -1.877 local terms energy: -165.247407 where: bonds (distance) C4'-P energy: -46.905 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -45.413 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -4.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -331.926424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.926424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.926424 (E_RNA) where: Base-Base interactions energy: -161.328 where: short stacking energy: -96.391 Base-Backbone interact. energy: 4.348 local terms energy: -174.945863 where: bonds (distance) C4'-P energy: -58.856 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -12.643 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: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -963.849352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.849352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.849352 (E_RNA) where: Base-Base interactions energy: -672.724 where: short stacking energy: -280.543 Base-Backbone interact. energy: -1.190 local terms energy: -289.935329 where: bonds (distance) C4'-P energy: -55.675 bonds (distance) P-C4' energy: -50.477 flat angles C4'-P-C4' energy: -63.147 flat angles P-C4'-P energy: -39.133 tors. eta vs tors. theta energy: -81.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -907.037724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.037724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.037724 (E_RNA) where: Base-Base interactions energy: -614.941 where: short stacking energy: -275.880 Base-Backbone interact. energy: -0.780 local terms energy: -291.316445 where: bonds (distance) C4'-P energy: -55.985 bonds (distance) P-C4' energy: -52.355 flat angles C4'-P-C4' energy: -57.449 flat angles P-C4'-P energy: -46.239 tors. eta vs tors. theta energy: -79.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -882.513021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.513021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.513021 (E_RNA) where: Base-Base interactions energy: -612.059 where: short stacking energy: -267.675 Base-Backbone interact. energy: 0.805 local terms energy: -271.258582 where: bonds (distance) C4'-P energy: -45.163 bonds (distance) P-C4' energy: -58.803 flat angles C4'-P-C4' energy: -50.331 flat angles P-C4'-P energy: -37.008 tors. eta vs tors. theta energy: -79.954 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: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -837.307565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.307565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.307565 (E_RNA) where: Base-Base interactions energy: -599.586 where: short stacking energy: -240.876 Base-Backbone interact. energy: -1.347 local terms energy: -236.374964 where: bonds (distance) C4'-P energy: -48.730 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -58.557 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -59.860 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: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -739.774672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.774672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.774672 (E_RNA) where: Base-Base interactions energy: -492.267 where: short stacking energy: -221.112 Base-Backbone interact. energy: -0.831 local terms energy: -246.676597 where: bonds (distance) C4'-P energy: -52.720 bonds (distance) P-C4' energy: -51.630 flat angles C4'-P-C4' energy: -54.474 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -64.978 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: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -742.010729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.010729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.010729 (E_RNA) where: Base-Base interactions energy: -524.115 where: short stacking energy: -202.485 Base-Backbone interact. energy: -0.127 local terms energy: -217.768319 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -45.442 flat angles P-C4'-P energy: -37.387 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -586.894484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.894484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.894484 (E_RNA) where: Base-Base interactions energy: -392.880 where: short stacking energy: -170.700 Base-Backbone interact. energy: -0.471 local terms energy: -193.543631 where: bonds (distance) C4'-P energy: -50.183 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -575.913422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.913422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.913422 (E_RNA) where: Base-Base interactions energy: -376.031 where: short stacking energy: -177.233 Base-Backbone interact. energy: -1.274 local terms energy: -198.608630 where: bonds (distance) C4'-P energy: -50.544 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -48.138 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -33.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -349.000676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.000676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.000676 (E_RNA) where: Base-Base interactions energy: -201.427 where: short stacking energy: -111.883 Base-Backbone interact. energy: -1.436 local terms energy: -146.138134 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -3.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -337.888702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.888702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.888702 (E_RNA) where: Base-Base interactions energy: -192.368 where: short stacking energy: -103.901 Base-Backbone interact. energy: 0.920 local terms energy: -146.440806 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -55.297 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: 0.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -942.608216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.608216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.608216 (E_RNA) where: Base-Base interactions energy: -674.407 where: short stacking energy: -263.104 Base-Backbone interact. energy: -1.151 local terms energy: -267.049596 where: bonds (distance) C4'-P energy: -50.774 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -56.722 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -78.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -893.578541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.578541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.578541 (E_RNA) where: Base-Base interactions energy: -628.222 where: short stacking energy: -290.569 Base-Backbone interact. energy: -0.486 local terms energy: -264.870281 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -62.286 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -73.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -893.785188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.785188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.785188 (E_RNA) where: Base-Base interactions energy: -630.445 where: short stacking energy: -269.444 Base-Backbone interact. energy: -0.090 local terms energy: -263.250972 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -47.687 flat angles C4'-P-C4' energy: -51.530 flat angles P-C4'-P energy: -38.928 tors. eta vs tors. theta energy: -79.147 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: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -865.850267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.850267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.850267 (E_RNA) where: Base-Base interactions energy: -599.813 where: short stacking energy: -251.375 Base-Backbone interact. energy: -0.446 local terms energy: -265.591075 where: bonds (distance) C4'-P energy: -51.391 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -60.082 flat angles P-C4'-P energy: -39.304 tors. eta vs tors. theta energy: -69.859 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: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -785.061072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.061072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.061072 (E_RNA) where: Base-Base interactions energy: -540.070 where: short stacking energy: -230.084 Base-Backbone interact. energy: -0.387 local terms energy: -244.604133 where: bonds (distance) C4'-P energy: -53.195 bonds (distance) P-C4' energy: -51.497 flat angles C4'-P-C4' energy: -56.796 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -55.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -701.854529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.854529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.854529 (E_RNA) where: Base-Base interactions energy: -475.271 where: short stacking energy: -204.701 Base-Backbone interact. energy: -2.698 local terms energy: -223.885348 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -55.587 flat angles C4'-P-C4' energy: -53.401 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -54.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -653.607651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.607651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.607651 (E_RNA) where: Base-Base interactions energy: -433.802 where: short stacking energy: -177.904 Base-Backbone interact. energy: -0.728 local terms energy: -219.076809 where: bonds (distance) C4'-P energy: -49.736 bonds (distance) P-C4' energy: -53.499 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: -42.556 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: 84 Temperature: 1.250000 Total energy: -605.427340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.427340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.427340 (E_RNA) where: Base-Base interactions energy: -389.978 where: short stacking energy: -186.790 Base-Backbone interact. energy: 2.152 local terms energy: -217.600902 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -51.086 flat angles C4'-P-C4' energy: -54.109 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -42.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -395.444659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.444659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.444659 (E_RNA) where: Base-Base interactions energy: -224.923 where: short stacking energy: -119.497 Base-Backbone interact. energy: -0.452 local terms energy: -170.069732 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -52.139 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -11.365 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: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -322.212560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.212560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.212560 (E_RNA) where: Base-Base interactions energy: -172.956 where: short stacking energy: -107.373 Base-Backbone interact. energy: -2.240 local terms energy: -147.016566 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -46.606 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -8.139 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: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -964.921912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.921912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.921912 (E_RNA) where: Base-Base interactions energy: -678.622 where: short stacking energy: -275.527 Base-Backbone interact. energy: -1.264 local terms energy: -285.036378 where: bonds (distance) C4'-P energy: -57.104 bonds (distance) P-C4' energy: -52.648 flat angles C4'-P-C4' energy: -55.236 flat angles P-C4'-P energy: -40.579 tors. eta vs tors. theta energy: -79.469 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: 85 Temperature: 0.950000 Total energy: -910.534345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.534345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.534345 (E_RNA) where: Base-Base interactions energy: -635.168 where: short stacking energy: -271.345 Base-Backbone interact. energy: -0.073 local terms energy: -275.292376 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -54.255 flat angles C4'-P-C4' energy: -59.436 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -87.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -889.404043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.404043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.404043 (E_RNA) where: Base-Base interactions energy: -603.806 where: short stacking energy: -272.387 Base-Backbone interact. energy: -2.047 local terms energy: -283.551076 where: bonds (distance) C4'-P energy: -51.066 bonds (distance) P-C4' energy: -50.832 flat angles C4'-P-C4' energy: -61.435 flat angles P-C4'-P energy: -39.415 tors. eta vs tors. theta energy: -80.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -856.471681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.471681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.471681 (E_RNA) where: Base-Base interactions energy: -616.886 where: short stacking energy: -243.947 Base-Backbone interact. energy: -1.307 local terms energy: -238.278928 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -50.392 flat angles P-C4'-P energy: -37.608 tors. eta vs tors. theta energy: -60.936 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: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -795.268096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.268096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.268096 (E_RNA) where: Base-Base interactions energy: -532.709 where: short stacking energy: -230.150 Base-Backbone interact. energy: 2.727 local terms energy: -265.285882 where: bonds (distance) C4'-P energy: -52.682 bonds (distance) P-C4' energy: -56.665 flat angles C4'-P-C4' energy: -54.865 flat angles P-C4'-P energy: -40.264 tors. eta vs tors. theta energy: -60.809 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: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -689.292001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.292001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.292001 (E_RNA) where: Base-Base interactions energy: -465.864 where: short stacking energy: -194.913 Base-Backbone interact. energy: 1.815 local terms energy: -225.242175 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -58.898 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -677.513200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.513200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.513200 (E_RNA) where: Base-Base interactions energy: -475.646 where: short stacking energy: -199.425 Base-Backbone interact. energy: -1.207 local terms energy: -200.660069 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -40.483 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -44.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -559.267197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.267197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.267197 (E_RNA) where: Base-Base interactions energy: -357.838 where: short stacking energy: -166.555 Base-Backbone interact. energy: -1.323 local terms energy: -200.106611 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -51.821 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -33.379 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: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -409.397364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.397364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.397364 (E_RNA) where: Base-Base interactions energy: -230.891 where: short stacking energy: -113.297 Base-Backbone interact. energy: -0.048 local terms energy: -178.458249 where: bonds (distance) C4'-P energy: -50.494 bonds (distance) P-C4' energy: -46.104 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -14.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -403.539447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.539447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.539447 (E_RNA) where: Base-Base interactions energy: -244.122 where: short stacking energy: -116.721 Base-Backbone interact. energy: -1.872 local terms energy: -157.546052 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -37.013 flat angles P-C4'-P energy: -26.115 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: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -967.960348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.960348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.960348 (E_RNA) where: Base-Base interactions energy: -677.787 where: short stacking energy: -276.384 Base-Backbone interact. energy: -1.985 local terms energy: -288.187966 where: bonds (distance) C4'-P energy: -56.914 bonds (distance) P-C4' energy: -57.290 flat angles C4'-P-C4' energy: -55.853 flat angles P-C4'-P energy: -41.031 tors. eta vs tors. theta energy: -77.099 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: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -914.144284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.144284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.144284 (E_RNA) where: Base-Base interactions energy: -633.092 where: short stacking energy: -271.193 Base-Backbone interact. energy: -0.532 local terms energy: -280.520506 where: bonds (distance) C4'-P energy: -59.455 bonds (distance) P-C4' energy: -54.695 flat angles C4'-P-C4' energy: -53.872 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -82.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -897.072700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.072700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.072700 (E_RNA) where: Base-Base interactions energy: -618.669 where: short stacking energy: -295.670 Base-Backbone interact. energy: -0.916 local terms energy: -277.487899 where: bonds (distance) C4'-P energy: -55.748 bonds (distance) P-C4' energy: -51.360 flat angles C4'-P-C4' energy: -61.709 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -79.231 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: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -866.705752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.705752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.705752 (E_RNA) where: Base-Base interactions energy: -621.688 where: short stacking energy: -265.738 Base-Backbone interact. energy: -0.709 local terms energy: -244.309205 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -52.109 flat angles C4'-P-C4' energy: -48.901 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -68.275 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: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -782.340328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.340328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.340328 (E_RNA) where: Base-Base interactions energy: -545.972 where: short stacking energy: -242.928 Base-Backbone interact. energy: -2.208 local terms energy: -234.160080 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -37.188 tors. eta vs tors. theta energy: -60.342 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: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -715.093331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.093331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.093331 (E_RNA) where: Base-Base interactions energy: -464.332 where: short stacking energy: -209.403 Base-Backbone interact. energy: -0.338 local terms energy: -250.423172 where: bonds (distance) C4'-P energy: -52.819 bonds (distance) P-C4' energy: -46.063 flat angles C4'-P-C4' energy: -52.647 flat angles P-C4'-P energy: -42.059 tors. eta vs tors. theta energy: -56.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -679.744303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.744303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.744303 (E_RNA) where: Base-Base interactions energy: -470.879 where: short stacking energy: -185.529 Base-Backbone interact. energy: 0.608 local terms energy: -209.473878 where: bonds (distance) C4'-P energy: -45.545 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -49.878 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -553.980505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.980505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.980505 (E_RNA) where: Base-Base interactions energy: -361.027 where: short stacking energy: -160.408 Base-Backbone interact. energy: -0.016 local terms energy: -192.936913 where: bonds (distance) C4'-P energy: -31.487 bonds (distance) P-C4' energy: -55.980 flat angles C4'-P-C4' energy: -41.758 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -26.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -421.808378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.808378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.808378 (E_RNA) where: Base-Base interactions energy: -239.316 where: short stacking energy: -129.609 Base-Backbone interact. energy: 1.041 local terms energy: -183.533529 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -22.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -334.283611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.283611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.283611 (E_RNA) where: Base-Base interactions energy: -202.427 where: short stacking energy: -127.195 Base-Backbone interact. energy: -0.514 local terms energy: -131.342878 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -39.738 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -15.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -991.609295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.609295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.609295 (E_RNA) where: Base-Base interactions energy: -685.510 where: short stacking energy: -283.209 Base-Backbone interact. energy: -1.542 local terms energy: -304.556378 where: bonds (distance) C4'-P energy: -55.148 bonds (distance) P-C4' energy: -56.395 flat angles C4'-P-C4' energy: -63.488 flat angles P-C4'-P energy: -44.409 tors. eta vs tors. theta energy: -85.118 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: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -938.367517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.367517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.367517 (E_RNA) where: Base-Base interactions energy: -648.312 where: short stacking energy: -271.104 Base-Backbone interact. energy: 0.816 local terms energy: -290.871485 where: bonds (distance) C4'-P energy: -56.796 bonds (distance) P-C4' energy: -58.439 flat angles C4'-P-C4' energy: -58.652 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -81.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -911.322420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.322420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.322420 (E_RNA) where: Base-Base interactions energy: -627.114 where: short stacking energy: -278.884 Base-Backbone interact. energy: 0.504 local terms energy: -284.712550 where: bonds (distance) C4'-P energy: -49.037 bonds (distance) P-C4' energy: -56.567 flat angles C4'-P-C4' energy: -52.853 flat angles P-C4'-P energy: -43.263 tors. eta vs tors. theta energy: -82.992 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: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -838.324957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.324957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.324957 (E_RNA) where: Base-Base interactions energy: -581.162 where: short stacking energy: -241.586 Base-Backbone interact. energy: -0.996 local terms energy: -256.166921 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -53.431 flat angles C4'-P-C4' energy: -58.579 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -68.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -786.961836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.961836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.961836 (E_RNA) where: Base-Base interactions energy: -543.879 where: short stacking energy: -222.316 Base-Backbone interact. energy: -1.482 local terms energy: -241.600837 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -50.326 flat angles C4'-P-C4' energy: -53.011 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -54.896 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: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -699.416388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.416388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.416388 (E_RNA) where: Base-Base interactions energy: -477.817 where: short stacking energy: -204.583 Base-Backbone interact. energy: -2.397 local terms energy: -219.202227 where: bonds (distance) C4'-P energy: -49.145 bonds (distance) P-C4' energy: -51.440 flat angles C4'-P-C4' energy: -51.153 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -39.809 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: 87 Temperature: 1.200000 Total energy: -708.397173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.397173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.397173 (E_RNA) where: Base-Base interactions energy: -493.843 where: short stacking energy: -217.165 Base-Backbone interact. energy: -1.831 local terms energy: -212.722349 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -48.848 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -54.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -553.767986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.767986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.767986 (E_RNA) where: Base-Base interactions energy: -349.535 where: short stacking energy: -163.744 Base-Backbone interact. energy: -0.734 local terms energy: -203.498448 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -51.197 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -36.720 tors. eta vs tors. theta energy: -29.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -409.384987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.384987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.384987 (E_RNA) where: Base-Base interactions energy: -238.413 where: short stacking energy: -129.141 Base-Backbone interact. energy: 2.081 local terms energy: -173.053223 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -48.591 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -20.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -351.214379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.214379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.214379 (E_RNA) where: Base-Base interactions energy: -197.413 where: short stacking energy: -105.374 Base-Backbone interact. energy: -0.480 local terms energy: -153.321328 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -34.350 flat angles C4'-P-C4' energy: -42.621 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -6.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -963.735240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.735240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.735240 (E_RNA) where: Base-Base interactions energy: -679.178 where: short stacking energy: -274.906 Base-Backbone interact. energy: -1.707 local terms energy: -282.850547 where: bonds (distance) C4'-P energy: -59.140 bonds (distance) P-C4' energy: -53.085 flat angles C4'-P-C4' energy: -52.050 flat angles P-C4'-P energy: -39.336 tors. eta vs tors. theta energy: -79.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -895.055401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.055401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.055401 (E_RNA) where: Base-Base interactions energy: -619.437 where: short stacking energy: -265.435 Base-Backbone interact. energy: -1.260 local terms energy: -274.358424 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -53.699 flat angles C4'-P-C4' energy: -57.874 flat angles P-C4'-P energy: -43.670 tors. eta vs tors. theta energy: -68.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -892.080238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.080238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.080238 (E_RNA) where: Base-Base interactions energy: -624.255 where: short stacking energy: -261.924 Base-Backbone interact. energy: -1.321 local terms energy: -266.504676 where: bonds (distance) C4'-P energy: -57.660 bonds (distance) P-C4' energy: -45.463 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -40.171 tors. eta vs tors. theta energy: -73.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -865.467630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.467630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.467630 (E_RNA) where: Base-Base interactions energy: -597.602 where: short stacking energy: -276.135 Base-Backbone interact. energy: -1.481 local terms energy: -266.384968 where: bonds (distance) C4'-P energy: -46.728 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -60.933 flat angles P-C4'-P energy: -36.936 tors. eta vs tors. theta energy: -78.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -760.495349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.495349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.495349 (E_RNA) where: Base-Base interactions energy: -517.988 where: short stacking energy: -221.879 Base-Backbone interact. energy: -0.488 local terms energy: -242.019344 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -61.893 flat angles C4'-P-C4' energy: -57.485 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -51.921 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: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -673.982880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.982880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.982880 (E_RNA) where: Base-Base interactions energy: -479.939 where: short stacking energy: -195.945 Base-Backbone interact. energy: -1.657 local terms energy: -192.387324 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -51.009 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -37.183 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: 88 Temperature: 1.200000 Total energy: -721.631126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.631126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.631126 (E_RNA) where: Base-Base interactions energy: -503.568 where: short stacking energy: -206.414 Base-Backbone interact. energy: -1.303 local terms energy: -216.759587 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -53.954 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -53.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -536.258320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.258320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.258320 (E_RNA) where: Base-Base interactions energy: -336.144 where: short stacking energy: -160.701 Base-Backbone interact. energy: -1.181 local terms energy: -198.933522 where: bonds (distance) C4'-P energy: -48.382 bonds (distance) P-C4' energy: -50.960 flat angles C4'-P-C4' energy: -49.670 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -25.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -447.259846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.259846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.259846 (E_RNA) where: Base-Base interactions energy: -285.395 where: short stacking energy: -141.725 Base-Backbone interact. energy: -0.040 local terms energy: -161.824418 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -18.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -346.714383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.714383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.714383 (E_RNA) where: Base-Base interactions energy: -178.685 where: short stacking energy: -83.353 Base-Backbone interact. energy: -0.884 local terms energy: -167.145896 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -50.530 flat angles C4'-P-C4' energy: -45.461 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -0.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -981.456801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.456801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.456801 (E_RNA) where: Base-Base interactions energy: -686.862 where: short stacking energy: -281.458 Base-Backbone interact. energy: -1.675 local terms energy: -292.919290 where: bonds (distance) C4'-P energy: -55.880 bonds (distance) P-C4' energy: -54.494 flat angles C4'-P-C4' energy: -62.234 flat angles P-C4'-P energy: -39.414 tors. eta vs tors. theta energy: -80.898 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: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -909.989970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.989970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.989970 (E_RNA) where: Base-Base interactions energy: -631.131 where: short stacking energy: -257.150 Base-Backbone interact. energy: -2.544 local terms energy: -276.314518 where: bonds (distance) C4'-P energy: -49.527 bonds (distance) P-C4' energy: -58.230 flat angles C4'-P-C4' energy: -62.131 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -73.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -898.961969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.961969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.961969 (E_RNA) where: Base-Base interactions energy: -635.239 where: short stacking energy: -276.485 Base-Backbone interact. energy: -2.059 local terms energy: -261.664642 where: bonds (distance) C4'-P energy: -46.884 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -55.012 flat angles P-C4'-P energy: -38.349 tors. eta vs tors. theta energy: -76.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -881.775238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.775238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.775238 (E_RNA) where: Base-Base interactions energy: -609.198 where: short stacking energy: -275.516 Base-Backbone interact. energy: -0.853 local terms energy: -271.723492 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -62.544 flat angles P-C4'-P energy: -40.966 tors. eta vs tors. theta energy: -83.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -779.008174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.008174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.008174 (E_RNA) where: Base-Base interactions energy: -532.160 where: short stacking energy: -244.509 Base-Backbone interact. energy: -1.430 local terms energy: -245.418432 where: bonds (distance) C4'-P energy: -49.556 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -55.223 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -65.118 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: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -733.839289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.839289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.839289 (E_RNA) where: Base-Base interactions energy: -491.729 where: short stacking energy: -195.372 Base-Backbone interact. energy: -3.131 local terms energy: -238.979133 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -52.737 flat angles P-C4'-P energy: -36.319 tors. eta vs tors. theta energy: -53.703 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: 89 Temperature: 1.200000 Total energy: -656.011733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.011733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.011733 (E_RNA) where: Base-Base interactions energy: -436.009 where: short stacking energy: -187.788 Base-Backbone interact. energy: -0.416 local terms energy: -219.586666 where: bonds (distance) C4'-P energy: -46.257 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -52.514 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -40.776 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: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -535.483180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.483180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.483180 (E_RNA) where: Base-Base interactions energy: -353.469 where: short stacking energy: -161.028 Base-Backbone interact. energy: -1.194 local terms energy: -180.820188 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -47.367 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -30.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -378.685940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.685940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.685940 (E_RNA) where: Base-Base interactions energy: -211.293 where: short stacking energy: -120.501 Base-Backbone interact. energy: -0.766 local terms energy: -166.627000 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -18.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -313.382426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.382426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.382426 (E_RNA) where: Base-Base interactions energy: -176.987 where: short stacking energy: -110.870 Base-Backbone interact. energy: -0.317 local terms energy: -136.078508 where: bonds (distance) C4'-P energy: -40.082 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -40.606 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: 5.416 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: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -938.749743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.749743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.749743 (E_RNA) where: Base-Base interactions energy: -663.222 where: short stacking energy: -274.729 Base-Backbone interact. energy: -0.430 local terms energy: -275.098151 where: bonds (distance) C4'-P energy: -50.494 bonds (distance) P-C4' energy: -53.364 flat angles C4'-P-C4' energy: -60.493 flat angles P-C4'-P energy: -42.693 tors. eta vs tors. theta energy: -68.054 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: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -939.274478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.274478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.274478 (E_RNA) where: Base-Base interactions energy: -654.726 where: short stacking energy: -278.552 Base-Backbone interact. energy: -1.375 local terms energy: -283.172773 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -58.909 flat angles C4'-P-C4' energy: -53.194 flat angles P-C4'-P energy: -40.473 tors. eta vs tors. theta energy: -85.807 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: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -894.950443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.950443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.950443 (E_RNA) where: Base-Base interactions energy: -616.807 where: short stacking energy: -277.074 Base-Backbone interact. energy: -0.409 local terms energy: -277.734957 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -55.641 flat angles C4'-P-C4' energy: -58.116 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -81.286 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: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -862.615090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.615090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.615090 (E_RNA) where: Base-Base interactions energy: -588.690 where: short stacking energy: -258.701 Base-Backbone interact. energy: -1.554 local terms energy: -272.370881 where: bonds (distance) C4'-P energy: -50.446 bonds (distance) P-C4' energy: -49.013 flat angles C4'-P-C4' energy: -64.067 flat angles P-C4'-P energy: -40.298 tors. eta vs tors. theta energy: -68.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -785.669933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.669933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.669933 (E_RNA) where: Base-Base interactions energy: -547.713 where: short stacking energy: -229.177 Base-Backbone interact. energy: 3.093 local terms energy: -241.050130 where: bonds (distance) C4'-P energy: -49.718 bonds (distance) P-C4' energy: -55.556 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -57.283 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: 90 Temperature: 1.150000 Total energy: -762.663375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.663375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.663375 (E_RNA) where: Base-Base interactions energy: -550.985 where: short stacking energy: -222.318 Base-Backbone interact. energy: 1.673 local terms energy: -213.351948 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -50.975 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -658.136019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.136019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.136019 (E_RNA) where: Base-Base interactions energy: -424.229 where: short stacking energy: -177.079 Base-Backbone interact. energy: -0.775 local terms energy: -233.132081 where: bonds (distance) C4'-P energy: -49.202 bonds (distance) P-C4' energy: -49.700 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -37.792 tors. eta vs tors. theta energy: -49.605 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: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -555.349014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.349014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.349014 (E_RNA) where: Base-Base interactions energy: -368.064 where: short stacking energy: -165.832 Base-Backbone interact. energy: 1.219 local terms energy: -188.504228 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -53.647 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -30.451 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: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -343.986583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.986583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.986583 (E_RNA) where: Base-Base interactions energy: -179.173 where: short stacking energy: -106.299 Base-Backbone interact. energy: -0.877 local terms energy: -163.935690 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -43.156 flat angles C4'-P-C4' energy: -40.744 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -17.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -320.849166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.849166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.849166 (E_RNA) where: Base-Base interactions energy: -181.097 where: short stacking energy: -83.962 Base-Backbone interact. energy: -1.334 local terms energy: -138.417547 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -39.707 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: 4.055 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: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -931.765669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.765669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.765669 (E_RNA) where: Base-Base interactions energy: -652.166 where: short stacking energy: -269.362 Base-Backbone interact. energy: 2.084 local terms energy: -281.683498 where: bonds (distance) C4'-P energy: -48.322 bonds (distance) P-C4' energy: -62.518 flat angles C4'-P-C4' energy: -58.610 flat angles P-C4'-P energy: -42.069 tors. eta vs tors. theta energy: -70.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -956.670688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.670688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.670688 (E_RNA) where: Base-Base interactions energy: -672.048 where: short stacking energy: -273.058 Base-Backbone interact. energy: -1.019 local terms energy: -283.604450 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -62.177 flat angles P-C4'-P energy: -46.766 tors. eta vs tors. theta energy: -85.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -888.248038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.248038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.248038 (E_RNA) where: Base-Base interactions energy: -610.515 where: short stacking energy: -268.492 Base-Backbone interact. energy: 0.101 local terms energy: -277.834505 where: bonds (distance) C4'-P energy: -53.378 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -59.332 flat angles P-C4'-P energy: -42.487 tors. eta vs tors. theta energy: -75.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -843.062420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.062420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.062420 (E_RNA) where: Base-Base interactions energy: -574.300 where: short stacking energy: -256.557 Base-Backbone interact. energy: 0.356 local terms energy: -269.118209 where: bonds (distance) C4'-P energy: -50.166 bonds (distance) P-C4' energy: -52.609 flat angles C4'-P-C4' energy: -63.019 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -68.123 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: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -774.030033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.030033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.030033 (E_RNA) where: Base-Base interactions energy: -530.435 where: short stacking energy: -228.328 Base-Backbone interact. energy: -3.953 local terms energy: -239.641638 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -56.131 flat angles C4'-P-C4' energy: -51.307 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -57.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -778.623801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.623801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.623801 (E_RNA) where: Base-Base interactions energy: -541.186 where: short stacking energy: -213.844 Base-Backbone interact. energy: 2.352 local terms energy: -239.789865 where: bonds (distance) C4'-P energy: -54.269 bonds (distance) P-C4' energy: -50.952 flat angles C4'-P-C4' energy: -47.555 flat angles P-C4'-P energy: -36.209 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -682.759392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.759392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.759392 (E_RNA) where: Base-Base interactions energy: -449.572 where: short stacking energy: -191.866 Base-Backbone interact. energy: -1.177 local terms energy: -232.010532 where: bonds (distance) C4'-P energy: -52.843 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -51.042 flat angles P-C4'-P energy: -35.900 tors. eta vs tors. theta energy: -45.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -522.610728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.610728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.610728 (E_RNA) where: Base-Base interactions energy: -336.322 where: short stacking energy: -152.788 Base-Backbone interact. energy: -1.652 local terms energy: -184.637039 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -47.174 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -25.987 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: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -367.680249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.680249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.680249 (E_RNA) where: Base-Base interactions energy: -203.373 where: short stacking energy: -105.976 Base-Backbone interact. energy: -0.113 local terms energy: -164.193847 where: bonds (distance) C4'-P energy: -49.954 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -2.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -318.628386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.628386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.628386 (E_RNA) where: Base-Base interactions energy: -157.137 where: short stacking energy: -98.233 Base-Backbone interact. energy: -0.468 local terms energy: -161.023598 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -37.099 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -5.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -953.572043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.572043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.572043 (E_RNA) where: Base-Base interactions energy: -655.699 where: short stacking energy: -266.831 Base-Backbone interact. energy: 0.818 local terms energy: -298.690566 where: bonds (distance) C4'-P energy: -53.228 bonds (distance) P-C4' energy: -61.272 flat angles C4'-P-C4' energy: -58.892 flat angles P-C4'-P energy: -43.671 tors. eta vs tors. theta energy: -81.628 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: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -890.930420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.930420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.930420 (E_RNA) where: Base-Base interactions energy: -629.100 where: short stacking energy: -249.800 Base-Backbone interact. energy: -2.155 local terms energy: -259.676211 where: bonds (distance) C4'-P energy: -40.881 bonds (distance) P-C4' energy: -50.040 flat angles C4'-P-C4' energy: -60.904 flat angles P-C4'-P energy: -42.218 tors. eta vs tors. theta energy: -65.633 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: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -903.705207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.705207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.705207 (E_RNA) where: Base-Base interactions energy: -628.871 where: short stacking energy: -278.692 Base-Backbone interact. energy: 1.011 local terms energy: -275.844863 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -66.558 flat angles P-C4'-P energy: -35.407 tors. eta vs tors. theta energy: -80.849 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: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -860.067314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.067314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.067314 (E_RNA) where: Base-Base interactions energy: -598.596 where: short stacking energy: -267.564 Base-Backbone interact. energy: 1.477 local terms energy: -262.947649 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -51.810 flat angles C4'-P-C4' energy: -53.193 flat angles P-C4'-P energy: -38.874 tors. eta vs tors. theta energy: -70.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -819.221803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.221803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.221803 (E_RNA) where: Base-Base interactions energy: -572.429 where: short stacking energy: -230.505 Base-Backbone interact. energy: -1.303 local terms energy: -245.490692 where: bonds (distance) C4'-P energy: -49.530 bonds (distance) P-C4' energy: -51.356 flat angles C4'-P-C4' energy: -57.249 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -57.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -750.076469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.076469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.076469 (E_RNA) where: Base-Base interactions energy: -525.772 where: short stacking energy: -205.645 Base-Backbone interact. energy: -0.861 local terms energy: -223.443558 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -45.821 flat angles P-C4'-P energy: -36.895 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -659.470132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.470132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.470132 (E_RNA) where: Base-Base interactions energy: -437.802 where: short stacking energy: -182.342 Base-Backbone interact. energy: -1.770 local terms energy: -219.897842 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -51.775 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -524.454807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.454807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.454807 (E_RNA) where: Base-Base interactions energy: -334.264 where: short stacking energy: -157.901 Base-Backbone interact. energy: 0.395 local terms energy: -190.585810 where: bonds (distance) C4'-P energy: -45.254 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -33.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -345.606554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.606554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.606554 (E_RNA) where: Base-Base interactions energy: -192.088 where: short stacking energy: -125.386 Base-Backbone interact. energy: -1.104 local terms energy: -152.414595 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -52.364 flat angles P-C4'-P energy: -25.859 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: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -348.056315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.056315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.056315 (E_RNA) where: Base-Base interactions energy: -209.653 where: short stacking energy: -116.869 Base-Backbone interact. energy: 0.450 local terms energy: -138.853213 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -44.322 flat angles C4'-P-C4' energy: -37.831 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -4.332 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: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -951.961151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.961151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.961151 (E_RNA) where: Base-Base interactions energy: -657.315 where: short stacking energy: -272.634 Base-Backbone interact. energy: -3.663 local terms energy: -290.982992 where: bonds (distance) C4'-P energy: -52.673 bonds (distance) P-C4' energy: -60.962 flat angles C4'-P-C4' energy: -59.894 flat angles P-C4'-P energy: -40.272 tors. eta vs tors. theta energy: -77.182 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: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -916.617687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.617687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.617687 (E_RNA) where: Base-Base interactions energy: -632.431 where: short stacking energy: -283.108 Base-Backbone interact. energy: -1.553 local terms energy: -282.634187 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -54.076 flat angles C4'-P-C4' energy: -60.775 flat angles P-C4'-P energy: -40.198 tors. eta vs tors. theta energy: -80.817 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: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -882.219021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.219021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.219021 (E_RNA) where: Base-Base interactions energy: -627.087 where: short stacking energy: -245.512 Base-Backbone interact. energy: -2.064 local terms energy: -253.068334 where: bonds (distance) C4'-P energy: -49.638 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -53.793 flat angles P-C4'-P energy: -41.132 tors. eta vs tors. theta energy: -61.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -867.259390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.259390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.259390 (E_RNA) where: Base-Base interactions energy: -605.741 where: short stacking energy: -278.284 Base-Backbone interact. energy: -0.923 local terms energy: -260.594647 where: bonds (distance) C4'-P energy: -41.691 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -64.459 flat angles P-C4'-P energy: -36.579 tors. eta vs tors. theta energy: -72.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -822.755693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.755693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.755693 (E_RNA) where: Base-Base interactions energy: -594.433 where: short stacking energy: -248.263 Base-Backbone interact. energy: -2.116 local terms energy: -226.206343 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -48.829 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -67.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -732.347824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.347824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.347824 (E_RNA) where: Base-Base interactions energy: -491.821 where: short stacking energy: -200.697 Base-Backbone interact. energy: 0.496 local terms energy: -241.023232 where: bonds (distance) C4'-P energy: -50.355 bonds (distance) P-C4' energy: -50.545 flat angles C4'-P-C4' energy: -45.019 flat angles P-C4'-P energy: -36.583 tors. eta vs tors. theta energy: -58.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -667.670737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.670737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.670737 (E_RNA) where: Base-Base interactions energy: -454.358 where: short stacking energy: -210.933 Base-Backbone interact. energy: -0.813 local terms energy: -212.499582 where: bonds (distance) C4'-P energy: -50.092 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -44.539 flat angles P-C4'-P energy: -39.801 tors. eta vs tors. theta energy: -48.137 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: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -579.330262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.330262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.330262 (E_RNA) where: Base-Base interactions energy: -374.995 where: short stacking energy: -174.895 Base-Backbone interact. energy: -0.624 local terms energy: -203.711197 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -51.541 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -33.382 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: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -369.209230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.209230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.209230 (E_RNA) where: Base-Base interactions energy: -193.533 where: short stacking energy: -103.529 Base-Backbone interact. energy: 1.554 local terms energy: -177.229771 where: bonds (distance) C4'-P energy: -53.920 bonds (distance) P-C4' energy: -50.100 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -6.744 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: 93 Temperature: 1.350000 Total energy: -323.752679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.752679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.752679 (E_RNA) where: Base-Base interactions energy: -165.627 where: short stacking energy: -94.840 Base-Backbone interact. energy: 0.731 local terms energy: -158.857268 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -43.645 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -13.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -951.413388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.413388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.413388 (E_RNA) where: Base-Base interactions energy: -656.536 where: short stacking energy: -279.896 Base-Backbone interact. energy: -2.768 local terms energy: -292.109700 where: bonds (distance) C4'-P energy: -50.124 bonds (distance) P-C4' energy: -60.393 flat angles C4'-P-C4' energy: -62.613 flat angles P-C4'-P energy: -37.646 tors. eta vs tors. theta energy: -81.333 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: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -908.445422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.445422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.445422 (E_RNA) where: Base-Base interactions energy: -623.940 where: short stacking energy: -277.138 Base-Backbone interact. energy: 0.449 local terms energy: -284.954169 where: bonds (distance) C4'-P energy: -57.120 bonds (distance) P-C4' energy: -53.577 flat angles C4'-P-C4' energy: -63.970 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -76.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -867.410047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.410047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.410047 (E_RNA) where: Base-Base interactions energy: -613.722 where: short stacking energy: -243.163 Base-Backbone interact. energy: -1.891 local terms energy: -251.796676 where: bonds (distance) C4'-P energy: -53.620 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -58.329 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -57.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -844.910004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.910004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.910004 (E_RNA) where: Base-Base interactions energy: -582.215 where: short stacking energy: -264.375 Base-Backbone interact. energy: -0.974 local terms energy: -261.720757 where: bonds (distance) C4'-P energy: -48.127 bonds (distance) P-C4' energy: -54.400 flat angles C4'-P-C4' energy: -54.169 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -70.995 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: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -826.757074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.757074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.757074 (E_RNA) where: Base-Base interactions energy: -585.148 where: short stacking energy: -234.333 Base-Backbone interact. energy: -1.172 local terms energy: -240.437384 where: bonds (distance) C4'-P energy: -51.781 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -56.254 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -63.494 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: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -746.487912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.487912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.487912 (E_RNA) where: Base-Base interactions energy: -529.077 where: short stacking energy: -213.562 Base-Backbone interact. energy: -1.325 local terms energy: -216.085031 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -45.997 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -689.735129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.735129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.735129 (E_RNA) where: Base-Base interactions energy: -462.901 where: short stacking energy: -226.796 Base-Backbone interact. energy: -1.242 local terms energy: -225.592979 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -59.175 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -628.179321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.179321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.179321 (E_RNA) where: Base-Base interactions energy: -417.116 where: short stacking energy: -180.829 Base-Backbone interact. energy: -1.573 local terms energy: -209.489815 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -57.371 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -43.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -343.376809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.376809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.376809 (E_RNA) where: Base-Base interactions energy: -191.312 where: short stacking energy: -115.949 Base-Backbone interact. energy: -1.462 local terms energy: -150.602187 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -5.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -329.686143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.686143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.686143 (E_RNA) where: Base-Base interactions energy: -165.139 where: short stacking energy: -105.068 Base-Backbone interact. energy: 0.534 local terms energy: -165.081353 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -47.238 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -2.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -948.816699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.816699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.816699 (E_RNA) where: Base-Base interactions energy: -678.712 where: short stacking energy: -267.583 Base-Backbone interact. energy: -1.798 local terms energy: -268.306535 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -56.127 flat angles C4'-P-C4' energy: -54.458 flat angles P-C4'-P energy: -37.751 tors. eta vs tors. theta energy: -75.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -914.923062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.923062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.923062 (E_RNA) where: Base-Base interactions energy: -635.653 where: short stacking energy: -275.710 Base-Backbone interact. energy: -1.503 local terms energy: -277.766753 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -50.385 flat angles C4'-P-C4' energy: -58.589 flat angles P-C4'-P energy: -46.680 tors. eta vs tors. theta energy: -76.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -870.651547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.651547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.651547 (E_RNA) where: Base-Base interactions energy: -611.467 where: short stacking energy: -259.914 Base-Backbone interact. energy: -1.460 local terms energy: -257.724454 where: bonds (distance) C4'-P energy: -51.223 bonds (distance) P-C4' energy: -49.925 flat angles C4'-P-C4' energy: -58.721 flat angles P-C4'-P energy: -35.644 tors. eta vs tors. theta energy: -62.211 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: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -865.102228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.102228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.102228 (E_RNA) where: Base-Base interactions energy: -598.268 where: short stacking energy: -258.290 Base-Backbone interact. energy: -1.995 local terms energy: -264.839018 where: bonds (distance) C4'-P energy: -49.691 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -58.625 flat angles P-C4'-P energy: -37.828 tors. eta vs tors. theta energy: -72.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -830.817985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.817985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.817985 (E_RNA) where: Base-Base interactions energy: -595.428 where: short stacking energy: -227.118 Base-Backbone interact. energy: -0.665 local terms energy: -234.724650 where: bonds (distance) C4'-P energy: -49.829 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -53.383 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -60.695 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: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -763.651530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.651530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.651530 (E_RNA) where: Base-Base interactions energy: -515.950 where: short stacking energy: -204.087 Base-Backbone interact. energy: -2.664 local terms energy: -245.037141 where: bonds (distance) C4'-P energy: -52.931 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -55.169 flat angles P-C4'-P energy: -37.834 tors. eta vs tors. theta energy: -55.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -653.655979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.655979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.655979 (E_RNA) where: Base-Base interactions energy: -431.638 where: short stacking energy: -216.290 Base-Backbone interact. energy: 2.626 local terms energy: -224.644573 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -55.418 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -54.167 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: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -623.361916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.361916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.361916 (E_RNA) where: Base-Base interactions energy: -415.968 where: short stacking energy: -175.227 Base-Backbone interact. energy: 0.678 local terms energy: -208.072085 where: bonds (distance) C4'-P energy: -47.675 bonds (distance) P-C4' energy: -59.689 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -39.005 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: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -400.527783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.527783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.527783 (E_RNA) where: Base-Base interactions energy: -224.739 where: short stacking energy: -137.081 Base-Backbone interact. energy: 0.677 local terms energy: -176.465445 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -51.503 flat angles C4'-P-C4' energy: -48.093 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -18.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -330.586396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.586396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.586396 (E_RNA) where: Base-Base interactions energy: -173.728 where: short stacking energy: -102.379 Base-Backbone interact. energy: 1.090 local terms energy: -157.948338 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -7.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -912.018929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.018929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.018929 (E_RNA) where: Base-Base interactions energy: -627.715 where: short stacking energy: -286.924 Base-Backbone interact. energy: -1.244 local terms energy: -283.060587 where: bonds (distance) C4'-P energy: -49.393 bonds (distance) P-C4' energy: -51.013 flat angles C4'-P-C4' energy: -56.086 flat angles P-C4'-P energy: -42.848 tors. eta vs tors. theta energy: -83.720 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: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -943.119956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.119956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.119956 (E_RNA) where: Base-Base interactions energy: -668.266 where: short stacking energy: -272.343 Base-Backbone interact. energy: -0.366 local terms energy: -274.487525 where: bonds (distance) C4'-P energy: -46.282 bonds (distance) P-C4' energy: -55.759 flat angles C4'-P-C4' energy: -61.177 flat angles P-C4'-P energy: -35.942 tors. eta vs tors. theta energy: -75.328 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: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -855.200425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.200425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.200425 (E_RNA) where: Base-Base interactions energy: -610.116 where: short stacking energy: -251.018 Base-Backbone interact. energy: -2.743 local terms energy: -242.341080 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -53.955 flat angles C4'-P-C4' energy: -52.658 flat angles P-C4'-P energy: -41.877 tors. eta vs tors. theta energy: -54.033 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: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -886.398240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.398240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.398240 (E_RNA) where: Base-Base interactions energy: -609.295 where: short stacking energy: -295.935 Base-Backbone interact. energy: -1.440 local terms energy: -275.663562 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -49.741 flat angles C4'-P-C4' energy: -60.749 flat angles P-C4'-P energy: -42.531 tors. eta vs tors. theta energy: -85.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -823.590474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.590474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.590474 (E_RNA) where: Base-Base interactions energy: -586.603 where: short stacking energy: -237.939 Base-Backbone interact. energy: -1.409 local terms energy: -235.578735 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -56.582 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -62.156 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: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -739.625742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.625742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.625742 (E_RNA) where: Base-Base interactions energy: -506.101 where: short stacking energy: -200.685 Base-Backbone interact. energy: -0.962 local terms energy: -232.562836 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -56.902 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -52.539 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: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -688.767903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.767903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.767903 (E_RNA) where: Base-Base interactions energy: -464.070 where: short stacking energy: -205.731 Base-Backbone interact. energy: 0.065 local terms energy: -224.763180 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -49.537 flat angles C4'-P-C4' energy: -56.607 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -54.672 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: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -585.609180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.609180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.609180 (E_RNA) where: Base-Base interactions energy: -393.233 where: short stacking energy: -143.929 Base-Backbone interact. energy: -2.534 local terms energy: -189.842171 where: bonds (distance) C4'-P energy: -50.540 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -40.258 flat angles P-C4'-P energy: -32.328 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: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -391.662023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.662023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.662023 (E_RNA) where: Base-Base interactions energy: -226.390 where: short stacking energy: -118.683 Base-Backbone interact. energy: -0.296 local terms energy: -164.975606 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -49.972 flat angles C4'-P-C4' energy: -43.522 flat angles P-C4'-P energy: -14.979 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: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -367.818821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.818821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.818821 (E_RNA) where: Base-Base interactions energy: -203.182 where: short stacking energy: -109.096 Base-Backbone interact. energy: -0.574 local terms energy: -164.063060 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -38.681 flat angles C4'-P-C4' energy: -41.203 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -13.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -936.274110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.274110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.274110 (E_RNA) where: Base-Base interactions energy: -635.978 where: short stacking energy: -284.054 Base-Backbone interact. energy: -0.852 local terms energy: -299.443516 where: bonds (distance) C4'-P energy: -55.695 bonds (distance) P-C4' energy: -58.656 flat angles C4'-P-C4' energy: -59.353 flat angles P-C4'-P energy: -38.453 tors. eta vs tors. theta energy: -87.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -900.740609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.740609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.740609 (E_RNA) where: Base-Base interactions energy: -634.906 where: short stacking energy: -250.390 Base-Backbone interact. energy: -1.106 local terms energy: -264.728594 where: bonds (distance) C4'-P energy: -50.328 bonds (distance) P-C4' energy: -51.115 flat angles C4'-P-C4' energy: -56.654 flat angles P-C4'-P energy: -43.442 tors. eta vs tors. theta energy: -63.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -906.775255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.775255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.775255 (E_RNA) where: Base-Base interactions energy: -635.427 where: short stacking energy: -254.146 Base-Backbone interact. energy: -2.478 local terms energy: -268.870831 where: bonds (distance) C4'-P energy: -51.245 bonds (distance) P-C4' energy: -51.413 flat angles C4'-P-C4' energy: -58.608 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -72.078 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: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -859.745615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.745615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.745615 (E_RNA) where: Base-Base interactions energy: -589.656 where: short stacking energy: -269.136 Base-Backbone interact. energy: -1.165 local terms energy: -268.924835 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -58.134 flat angles P-C4'-P energy: -43.333 tors. eta vs tors. theta energy: -80.789 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: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -788.288641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.288641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.288641 (E_RNA) where: Base-Base interactions energy: -544.599 where: short stacking energy: -217.976 Base-Backbone interact. energy: -2.065 local terms energy: -241.625062 where: bonds (distance) C4'-P energy: -53.262 bonds (distance) P-C4' energy: -52.841 flat angles C4'-P-C4' energy: -48.588 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -55.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -770.188500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.188500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.188500 (E_RNA) where: Base-Base interactions energy: -530.779 where: short stacking energy: -214.144 Base-Backbone interact. energy: 1.336 local terms energy: -240.745789 where: bonds (distance) C4'-P energy: -47.527 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -56.445 flat angles P-C4'-P energy: -39.401 tors. eta vs tors. theta energy: -52.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -696.880724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.880724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.880724 (E_RNA) where: Base-Base interactions energy: -468.260 where: short stacking energy: -206.559 Base-Backbone interact. energy: 0.049 local terms energy: -228.669013 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -50.977 flat angles P-C4'-P energy: -38.210 tors. eta vs tors. theta energy: -51.553 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: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -654.032234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.032234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.032234 (E_RNA) where: Base-Base interactions energy: -436.035 where: short stacking energy: -176.849 Base-Backbone interact. energy: -0.885 local terms energy: -217.112430 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -50.586 flat angles P-C4'-P energy: -38.745 tors. eta vs tors. theta energy: -35.492 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: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -356.012513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.012513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.012513 (E_RNA) where: Base-Base interactions energy: -211.040 where: short stacking energy: -100.326 Base-Backbone interact. energy: 0.209 local terms energy: -145.181790 where: bonds (distance) C4'-P energy: -36.548 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -38.523 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -7.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -336.522205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.522205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.522205 (E_RNA) where: Base-Base interactions energy: -173.307 where: short stacking energy: -95.367 Base-Backbone interact. energy: 2.064 local terms energy: -165.279786 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -45.870 flat angles C4'-P-C4' energy: -38.217 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -10.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -949.964772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.964772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.964772 (E_RNA) where: Base-Base interactions energy: -659.425 where: short stacking energy: -283.797 Base-Backbone interact. energy: -0.982 local terms energy: -289.557416 where: bonds (distance) C4'-P energy: -53.521 bonds (distance) P-C4' energy: -60.721 flat angles C4'-P-C4' energy: -52.720 flat angles P-C4'-P energy: -43.684 tors. eta vs tors. theta energy: -78.911 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: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -901.772051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.772051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.772051 (E_RNA) where: Base-Base interactions energy: -641.378 where: short stacking energy: -262.290 Base-Backbone interact. energy: -1.257 local terms energy: -259.136443 where: bonds (distance) C4'-P energy: -43.856 bonds (distance) P-C4' energy: -60.214 flat angles C4'-P-C4' energy: -56.566 flat angles P-C4'-P energy: -36.501 tors. eta vs tors. theta energy: -62.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -922.651559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.651559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.651559 (E_RNA) where: Base-Base interactions energy: -650.057 where: short stacking energy: -261.375 Base-Backbone interact. energy: -0.122 local terms energy: -272.473015 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -54.505 flat angles P-C4'-P energy: -42.034 tors. eta vs tors. theta energy: -79.127 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: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -891.381261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.381261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.381261 (E_RNA) where: Base-Base interactions energy: -604.539 where: short stacking energy: -272.459 Base-Backbone interact. energy: -0.247 local terms energy: -286.595175 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -51.854 flat angles C4'-P-C4' energy: -61.051 flat angles P-C4'-P energy: -42.931 tors. eta vs tors. theta energy: -84.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -790.641336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.641336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.641336 (E_RNA) where: Base-Base interactions energy: -552.952 where: short stacking energy: -228.347 Base-Backbone interact. energy: -1.620 local terms energy: -236.069127 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -49.583 flat angles P-C4'-P energy: -39.144 tors. eta vs tors. theta energy: -58.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -767.083419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.083419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.083419 (E_RNA) where: Base-Base interactions energy: -535.538 where: short stacking energy: -226.779 Base-Backbone interact. energy: -0.270 local terms energy: -231.274838 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -53.450 flat angles C4'-P-C4' energy: -58.947 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -731.985389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.985389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.985389 (E_RNA) where: Base-Base interactions energy: -504.805 where: short stacking energy: -201.917 Base-Backbone interact. energy: 0.279 local terms energy: -227.459621 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -53.143 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -36.306 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -606.152657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.152657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.152657 (E_RNA) where: Base-Base interactions energy: -403.501 where: short stacking energy: -172.355 Base-Backbone interact. energy: -0.899 local terms energy: -201.751991 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -44.862 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -37.437 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: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -344.929366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.929366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.929366 (E_RNA) where: Base-Base interactions energy: -188.813 where: short stacking energy: -112.200 Base-Backbone interact. energy: -0.745 local terms energy: -155.371072 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -26.300 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: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -324.088177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.088177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.088177 (E_RNA) where: Base-Base interactions energy: -163.162 where: short stacking energy: -96.102 Base-Backbone interact. energy: 0.263 local terms energy: -161.188767 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -51.772 flat angles C4'-P-C4' energy: -39.425 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -2.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -953.633791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.633791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.633791 (E_RNA) where: Base-Base interactions energy: -646.322 where: short stacking energy: -293.557 Base-Backbone interact. energy: -0.474 local terms energy: -306.837628 where: bonds (distance) C4'-P energy: -56.512 bonds (distance) P-C4' energy: -57.469 flat angles C4'-P-C4' energy: -60.713 flat angles P-C4'-P energy: -47.582 tors. eta vs tors. theta energy: -84.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -919.900039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.900039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.900039 (E_RNA) where: Base-Base interactions energy: -643.102 where: short stacking energy: -258.251 Base-Backbone interact. energy: -0.697 local terms energy: -276.101286 where: bonds (distance) C4'-P energy: -49.121 bonds (distance) P-C4' energy: -54.861 flat angles C4'-P-C4' energy: -58.974 flat angles P-C4'-P energy: -40.827 tors. eta vs tors. theta energy: -72.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -903.778287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.778287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.778287 (E_RNA) where: Base-Base interactions energy: -643.012 where: short stacking energy: -247.294 Base-Backbone interact. energy: -2.334 local terms energy: -258.432437 where: bonds (distance) C4'-P energy: -54.508 bonds (distance) P-C4' energy: -51.667 flat angles C4'-P-C4' energy: -56.082 flat angles P-C4'-P energy: -35.651 tors. eta vs tors. theta energy: -60.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -858.489132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.489132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.489132 (E_RNA) where: Base-Base interactions energy: -579.530 where: short stacking energy: -262.724 Base-Backbone interact. energy: -0.859 local terms energy: -278.100105 where: bonds (distance) C4'-P energy: -59.235 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -55.379 flat angles P-C4'-P energy: -45.026 tors. eta vs tors. theta energy: -73.982 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: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -793.013084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.013084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.013084 (E_RNA) where: Base-Base interactions energy: -559.030 where: short stacking energy: -215.943 Base-Backbone interact. energy: -1.318 local terms energy: -232.664910 where: bonds (distance) C4'-P energy: -53.982 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -59.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -758.206652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.206652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.206652 (E_RNA) where: Base-Base interactions energy: -519.483 where: short stacking energy: -226.329 Base-Backbone interact. energy: -0.575 local terms energy: -238.148308 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -55.370 flat angles C4'-P-C4' energy: -55.437 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -60.023 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: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -754.385509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.385509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.385509 (E_RNA) where: Base-Base interactions energy: -528.199 where: short stacking energy: -227.361 Base-Backbone interact. energy: -1.299 local terms energy: -224.887639 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -49.692 flat angles P-C4'-P energy: -39.571 tors. eta vs tors. theta energy: -56.963 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: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -645.741118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.741118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.741118 (E_RNA) where: Base-Base interactions energy: -443.220 where: short stacking energy: -187.532 Base-Backbone interact. energy: -1.520 local terms energy: -201.000265 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -35.735 flat angles C4'-P-C4' energy: -47.825 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -453.082491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.082491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.082491 (E_RNA) where: Base-Base interactions energy: -261.096 where: short stacking energy: -124.389 Base-Backbone interact. energy: -0.052 local terms energy: -191.934623 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -55.002 flat angles C4'-P-C4' energy: -37.936 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -25.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -333.647394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.647394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.647394 (E_RNA) where: Base-Base interactions energy: -177.300 where: short stacking energy: -105.379 Base-Backbone interact. energy: 0.431 local terms energy: -156.778665 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -6.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -976.337248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.337248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.337248 (E_RNA) where: Base-Base interactions energy: -670.119 where: short stacking energy: -298.771 Base-Backbone interact. energy: -0.662 local terms energy: -305.556125 where: bonds (distance) C4'-P energy: -59.950 bonds (distance) P-C4' energy: -58.621 flat angles C4'-P-C4' energy: -61.283 flat angles P-C4'-P energy: -44.011 tors. eta vs tors. theta energy: -81.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -944.061172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.061172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.061172 (E_RNA) where: Base-Base interactions energy: -664.598 where: short stacking energy: -273.915 Base-Backbone interact. energy: -3.071 local terms energy: -276.392508 where: bonds (distance) C4'-P energy: -54.454 bonds (distance) P-C4' energy: -51.886 flat angles C4'-P-C4' energy: -59.747 flat angles P-C4'-P energy: -36.014 tors. eta vs tors. theta energy: -74.292 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: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -866.789778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.789778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.789778 (E_RNA) where: Base-Base interactions energy: -613.433 where: short stacking energy: -244.003 Base-Backbone interact. energy: -0.749 local terms energy: -252.608243 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -59.090 flat angles P-C4'-P energy: -43.649 tors. eta vs tors. theta energy: -59.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -884.980650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.980650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.980650 (E_RNA) where: Base-Base interactions energy: -600.722 where: short stacking energy: -292.354 Base-Backbone interact. energy: -0.372 local terms energy: -283.886980 where: bonds (distance) C4'-P energy: -51.339 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -56.501 flat angles P-C4'-P energy: -43.532 tors. eta vs tors. theta energy: -87.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -757.576965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.576965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.576965 (E_RNA) where: Base-Base interactions energy: -513.013 where: short stacking energy: -220.947 Base-Backbone interact. energy: -1.027 local terms energy: -243.537733 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -45.656 flat angles C4'-P-C4' energy: -54.264 flat angles P-C4'-P energy: -44.250 tors. eta vs tors. theta energy: -62.207 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: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -769.194153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.194153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.194153 (E_RNA) where: Base-Base interactions energy: -532.694 where: short stacking energy: -206.273 Base-Backbone interact. energy: 1.023 local terms energy: -237.523004 where: bonds (distance) C4'-P energy: -56.801 bonds (distance) P-C4' energy: -46.363 flat angles C4'-P-C4' energy: -51.754 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -732.193990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.193990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.193990 (E_RNA) where: Base-Base interactions energy: -505.854 where: short stacking energy: -218.241 Base-Backbone interact. energy: -0.768 local terms energy: -225.571373 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -53.608 flat angles C4'-P-C4' energy: -46.867 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -49.726 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: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -651.841799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.841799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.841799 (E_RNA) where: Base-Base interactions energy: -449.576 where: short stacking energy: -195.564 Base-Backbone interact. energy: -0.376 local terms energy: -201.890153 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -49.743 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -441.498850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.498850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.498850 (E_RNA) where: Base-Base interactions energy: -262.272 where: short stacking energy: -118.736 Base-Backbone interact. energy: -1.505 local terms energy: -177.722204 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -46.598 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -15.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -331.405074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.405074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.405074 (E_RNA) where: Base-Base interactions energy: -182.190 where: short stacking energy: -108.844 Base-Backbone interact. energy: 0.208 local terms energy: -149.423142 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -7.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -960.536867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.536867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.536867 (E_RNA) where: Base-Base interactions energy: -675.465 where: short stacking energy: -310.013 Base-Backbone interact. energy: -2.210 local terms energy: -282.862327 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -48.715 flat angles C4'-P-C4' energy: -64.087 flat angles P-C4'-P energy: -39.472 tors. eta vs tors. theta energy: -80.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -928.892688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.892688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.892688 (E_RNA) where: Base-Base interactions energy: -654.915 where: short stacking energy: -266.340 Base-Backbone interact. energy: -1.136 local terms energy: -272.841429 where: bonds (distance) C4'-P energy: -56.194 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -61.343 flat angles P-C4'-P energy: -42.951 tors. eta vs tors. theta energy: -67.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -862.776932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.776932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.776932 (E_RNA) where: Base-Base interactions energy: -616.765 where: short stacking energy: -256.732 Base-Backbone interact. energy: -1.588 local terms energy: -244.423785 where: bonds (distance) C4'-P energy: -52.724 bonds (distance) P-C4' energy: -53.987 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -60.626 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: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -871.263396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.263396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.263396 (E_RNA) where: Base-Base interactions energy: -592.115 where: short stacking energy: -276.462 Base-Backbone interact. energy: 0.146 local terms energy: -279.294719 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -51.723 flat angles C4'-P-C4' energy: -59.295 flat angles P-C4'-P energy: -43.042 tors. eta vs tors. theta energy: -80.100 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: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -773.274242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.274242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.274242 (E_RNA) where: Base-Base interactions energy: -511.607 where: short stacking energy: -226.267 Base-Backbone interact. energy: -0.283 local terms energy: -261.384733 where: bonds (distance) C4'-P energy: -47.819 bonds (distance) P-C4' energy: -54.008 flat angles C4'-P-C4' energy: -55.302 flat angles P-C4'-P energy: -45.118 tors. eta vs tors. theta energy: -59.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -731.000918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.000918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.000918 (E_RNA) where: Base-Base interactions energy: -493.997 where: short stacking energy: -202.637 Base-Backbone interact. energy: -1.005 local terms energy: -235.999386 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -56.648 flat angles C4'-P-C4' energy: -52.301 flat angles P-C4'-P energy: -42.166 tors. eta vs tors. theta energy: -45.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -727.211192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.211192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.211192 (E_RNA) where: Base-Base interactions energy: -501.860 where: short stacking energy: -203.180 Base-Backbone interact. energy: -1.877 local terms energy: -223.475090 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -47.421 flat angles C4'-P-C4' energy: -51.338 flat angles P-C4'-P energy: -41.540 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -637.892027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.892027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.892027 (E_RNA) where: Base-Base interactions energy: -434.026 where: short stacking energy: -171.954 Base-Backbone interact. energy: -0.678 local terms energy: -203.187763 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -47.986 flat angles P-C4'-P energy: -34.428 tors. eta vs tors. theta energy: -29.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -438.605072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.605072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.605072 (E_RNA) where: Base-Base interactions energy: -274.504 where: short stacking energy: -128.446 Base-Backbone interact. energy: 0.400 local terms energy: -164.500675 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -50.285 flat angles C4'-P-C4' energy: -44.108 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -17.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -342.640290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.640290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.640290 (E_RNA) where: Base-Base interactions energy: -183.919 where: short stacking energy: -90.980 Base-Backbone interact. energy: 1.127 local terms energy: -159.848341 where: bonds (distance) C4'-P energy: -48.876 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -7.981 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: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -962.474193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.474193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.474193 (E_RNA) where: Base-Base interactions energy: -679.081 where: short stacking energy: -295.953 Base-Backbone interact. energy: -0.481 local terms energy: -282.911625 where: bonds (distance) C4'-P energy: -52.279 bonds (distance) P-C4' energy: -49.842 flat angles C4'-P-C4' energy: -64.766 flat angles P-C4'-P energy: -35.418 tors. eta vs tors. theta energy: -80.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -932.103953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.103953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.103953 (E_RNA) where: Base-Base interactions energy: -649.326 where: short stacking energy: -272.901 Base-Backbone interact. energy: -0.998 local terms energy: -281.779529 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -60.802 flat angles C4'-P-C4' energy: -56.038 flat angles P-C4'-P energy: -41.564 tors. eta vs tors. theta energy: -74.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -884.779980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.779980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.779980 (E_RNA) where: Base-Base interactions energy: -596.841 where: short stacking energy: -296.933 Base-Backbone interact. energy: -0.052 local terms energy: -287.887420 where: bonds (distance) C4'-P energy: -53.175 bonds (distance) P-C4' energy: -56.979 flat angles C4'-P-C4' energy: -60.218 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -83.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -831.646516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.646516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.646516 (E_RNA) where: Base-Base interactions energy: -586.158 where: short stacking energy: -238.160 Base-Backbone interact. energy: -0.366 local terms energy: -245.122409 where: bonds (distance) C4'-P energy: -45.449 bonds (distance) P-C4' energy: -49.045 flat angles C4'-P-C4' energy: -49.760 flat angles P-C4'-P energy: -40.108 tors. eta vs tors. theta energy: -60.760 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: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -783.603916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.603916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.603916 (E_RNA) where: Base-Base interactions energy: -524.081 where: short stacking energy: -240.645 Base-Backbone interact. energy: -1.500 local terms energy: -258.022817 where: bonds (distance) C4'-P energy: -50.559 bonds (distance) P-C4' energy: -57.502 flat angles C4'-P-C4' energy: -52.734 flat angles P-C4'-P energy: -40.608 tors. eta vs tors. theta energy: -56.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -734.018360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.018360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.018360 (E_RNA) where: Base-Base interactions energy: -507.312 where: short stacking energy: -204.050 Base-Backbone interact. energy: -0.344 local terms energy: -226.361936 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -53.971 flat angles C4'-P-C4' energy: -56.885 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -45.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -731.376719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.376719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.376719 (E_RNA) where: Base-Base interactions energy: -530.228 where: short stacking energy: -221.650 Base-Backbone interact. energy: 0.527 local terms energy: -201.675423 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -56.418 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -45.888 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: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -628.145926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.145926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.145926 (E_RNA) where: Base-Base interactions energy: -433.909 where: short stacking energy: -181.096 Base-Backbone interact. energy: 5.478 local terms energy: -199.715150 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -49.418 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -35.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -456.578985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.578985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.578985 (E_RNA) where: Base-Base interactions energy: -269.618 where: short stacking energy: -133.845 Base-Backbone interact. energy: -2.259 local terms energy: -184.702094 where: bonds (distance) C4'-P energy: -49.009 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -41.265 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -19.253 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: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -368.005624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.005624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.005624 (E_RNA) where: Base-Base interactions energy: -214.855 where: short stacking energy: -102.520 Base-Backbone interact. energy: -0.936 local terms energy: -152.213935 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -39.979 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -15.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -950.544131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.544131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.544131 (E_RNA) where: Base-Base interactions energy: -661.451 where: short stacking energy: -299.323 Base-Backbone interact. energy: -0.359 local terms energy: -288.734442 where: bonds (distance) C4'-P energy: -50.185 bonds (distance) P-C4' energy: -54.416 flat angles C4'-P-C4' energy: -59.966 flat angles P-C4'-P energy: -43.274 tors. eta vs tors. theta energy: -80.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -931.975923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.975923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.975923 (E_RNA) where: Base-Base interactions energy: -645.218 where: short stacking energy: -258.547 Base-Backbone interact. energy: -2.416 local terms energy: -284.342162 where: bonds (distance) C4'-P energy: -57.005 bonds (distance) P-C4' energy: -53.927 flat angles C4'-P-C4' energy: -59.954 flat angles P-C4'-P energy: -40.472 tors. eta vs tors. theta energy: -72.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -898.275614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.275614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.275614 (E_RNA) where: Base-Base interactions energy: -594.816 where: short stacking energy: -278.019 Base-Backbone interact. energy: -0.514 local terms energy: -302.944749 where: bonds (distance) C4'-P energy: -59.105 bonds (distance) P-C4' energy: -59.677 flat angles C4'-P-C4' energy: -56.917 flat angles P-C4'-P energy: -47.948 tors. eta vs tors. theta energy: -79.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -822.336189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.336189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.336189 (E_RNA) where: Base-Base interactions energy: -554.676 where: short stacking energy: -254.575 Base-Backbone interact. energy: -1.325 local terms energy: -266.335328 where: bonds (distance) C4'-P energy: -55.284 bonds (distance) P-C4' energy: -54.829 flat angles C4'-P-C4' energy: -58.128 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -66.235 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: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -813.535647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.535647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.535647 (E_RNA) where: Base-Base interactions energy: -555.501 where: short stacking energy: -233.542 Base-Backbone interact. energy: -0.163 local terms energy: -257.871399 where: bonds (distance) C4'-P energy: -54.976 bonds (distance) P-C4' energy: -49.621 flat angles C4'-P-C4' energy: -53.931 flat angles P-C4'-P energy: -40.838 tors. eta vs tors. theta energy: -58.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -773.558105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.558105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.558105 (E_RNA) where: Base-Base interactions energy: -520.822 where: short stacking energy: -222.505 Base-Backbone interact. energy: -1.654 local terms energy: -251.082139 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -48.967 flat angles C4'-P-C4' energy: -58.301 flat angles P-C4'-P energy: -39.515 tors. eta vs tors. theta energy: -59.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -736.106945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.106945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.106945 (E_RNA) where: Base-Base interactions energy: -492.225 where: short stacking energy: -197.077 Base-Backbone interact. energy: -2.633 local terms energy: -241.248471 where: bonds (distance) C4'-P energy: -54.336 bonds (distance) P-C4' energy: -52.953 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -38.618 tors. eta vs tors. theta energy: -49.316 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: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -597.794322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.794322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.794322 (E_RNA) where: Base-Base interactions energy: -378.214 where: short stacking energy: -169.018 Base-Backbone interact. energy: 0.555 local terms energy: -220.135883 where: bonds (distance) C4'-P energy: -48.382 bonds (distance) P-C4' energy: -51.842 flat angles C4'-P-C4' energy: -47.062 flat angles P-C4'-P energy: -37.879 tors. eta vs tors. theta energy: -34.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -441.882839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.882839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.882839 (E_RNA) where: Base-Base interactions energy: -275.133 where: short stacking energy: -122.102 Base-Backbone interact. energy: -1.361 local terms energy: -165.388763 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -45.892 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -5.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -363.873823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.873823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.873823 (E_RNA) where: Base-Base interactions energy: -206.879 where: short stacking energy: -99.947 Base-Backbone interact. energy: -0.545 local terms energy: -156.450281 where: bonds (distance) C4'-P energy: -49.047 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -5.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -941.649370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.649370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.649370 (E_RNA) where: Base-Base interactions energy: -645.242 where: short stacking energy: -290.824 Base-Backbone interact. energy: -1.538 local terms energy: -294.869473 where: bonds (distance) C4'-P energy: -60.029 bonds (distance) P-C4' energy: -56.724 flat angles C4'-P-C4' energy: -61.812 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -81.791 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: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -930.419951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.419951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.419951 (E_RNA) where: Base-Base interactions energy: -647.189 where: short stacking energy: -273.202 Base-Backbone interact. energy: -1.389 local terms energy: -281.842341 where: bonds (distance) C4'-P energy: -59.350 bonds (distance) P-C4' energy: -56.361 flat angles C4'-P-C4' energy: -56.843 flat angles P-C4'-P energy: -39.435 tors. eta vs tors. theta energy: -69.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -831.650130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.650130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.650130 (E_RNA) where: Base-Base interactions energy: -556.506 where: short stacking energy: -256.594 Base-Backbone interact. energy: 0.941 local terms energy: -276.085925 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -54.106 flat angles C4'-P-C4' energy: -60.783 flat angles P-C4'-P energy: -37.954 tors. eta vs tors. theta energy: -74.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -855.483363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.483363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.483363 (E_RNA) where: Base-Base interactions energy: -580.936 where: short stacking energy: -276.265 Base-Backbone interact. energy: -0.562 local terms energy: -273.986276 where: bonds (distance) C4'-P energy: -50.504 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -55.258 flat angles P-C4'-P energy: -40.776 tors. eta vs tors. theta energy: -81.058 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: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -794.678017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.678017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.678017 (E_RNA) where: Base-Base interactions energy: -543.531 where: short stacking energy: -214.500 Base-Backbone interact. energy: 0.615 local terms energy: -251.762006 where: bonds (distance) C4'-P energy: -54.942 bonds (distance) P-C4' energy: -50.301 flat angles C4'-P-C4' energy: -49.330 flat angles P-C4'-P energy: -38.937 tors. eta vs tors. theta energy: -58.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -808.615294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.615294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.615294 (E_RNA) where: Base-Base interactions energy: -560.494 where: short stacking energy: -230.340 Base-Backbone interact. energy: -2.081 local terms energy: -246.040914 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -51.242 flat angles P-C4'-P energy: -36.944 tors. eta vs tors. theta energy: -67.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -728.575210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.575210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.575210 (E_RNA) where: Base-Base interactions energy: -501.174 where: short stacking energy: -218.392 Base-Backbone interact. energy: -1.430 local terms energy: -225.971055 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -50.094 flat angles P-C4'-P energy: -33.037 tors. eta vs tors. theta energy: -55.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -637.518709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.518709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.518709 (E_RNA) where: Base-Base interactions energy: -445.582 where: short stacking energy: -180.558 Base-Backbone interact. energy: 2.269 local terms energy: -194.205855 where: bonds (distance) C4'-P energy: -50.815 bonds (distance) P-C4' energy: -40.910 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -450.500693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.500693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.500693 (E_RNA) where: Base-Base interactions energy: -272.848 where: short stacking energy: -129.742 Base-Backbone interact. energy: -0.014 local terms energy: -177.638100 where: bonds (distance) C4'-P energy: -54.210 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -57.044 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -7.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -326.322218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.322218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.322218 (E_RNA) where: Base-Base interactions energy: -156.914 where: short stacking energy: -92.891 Base-Backbone interact. energy: 2.533 local terms energy: -171.941216 where: bonds (distance) C4'-P energy: -52.688 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -8.369 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: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -938.850624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.850624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.850624 (E_RNA) where: Base-Base interactions energy: -653.307 where: short stacking energy: -287.630 Base-Backbone interact. energy: -1.027 local terms energy: -284.516559 where: bonds (distance) C4'-P energy: -55.866 bonds (distance) P-C4' energy: -50.375 flat angles C4'-P-C4' energy: -61.065 flat angles P-C4'-P energy: -36.871 tors. eta vs tors. theta energy: -80.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -942.863930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.863930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.863930 (E_RNA) where: Base-Base interactions energy: -672.020 where: short stacking energy: -278.613 Base-Backbone interact. energy: -1.136 local terms energy: -269.708223 where: bonds (distance) C4'-P energy: -52.909 bonds (distance) P-C4' energy: -48.811 flat angles C4'-P-C4' energy: -51.138 flat angles P-C4'-P energy: -37.887 tors. eta vs tors. theta energy: -78.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -863.310952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.310952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.310952 (E_RNA) where: Base-Base interactions energy: -586.694 where: short stacking energy: -258.678 Base-Backbone interact. energy: -0.887 local terms energy: -275.729639 where: bonds (distance) C4'-P energy: -45.465 bonds (distance) P-C4' energy: -53.871 flat angles C4'-P-C4' energy: -62.845 flat angles P-C4'-P energy: -46.628 tors. eta vs tors. theta energy: -66.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -856.325056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.325056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.325056 (E_RNA) where: Base-Base interactions energy: -566.411 where: short stacking energy: -265.294 Base-Backbone interact. energy: 1.972 local terms energy: -291.885938 where: bonds (distance) C4'-P energy: -51.026 bonds (distance) P-C4' energy: -50.074 flat angles C4'-P-C4' energy: -58.551 flat angles P-C4'-P energy: -44.270 tors. eta vs tors. theta energy: -87.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -781.449761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.449761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.449761 (E_RNA) where: Base-Base interactions energy: -551.796 where: short stacking energy: -226.106 Base-Backbone interact. energy: -1.276 local terms energy: -228.377779 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -48.245 flat angles C4'-P-C4' energy: -52.217 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -63.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -796.793713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.793713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.793713 (E_RNA) where: Base-Base interactions energy: -570.715 where: short stacking energy: -234.581 Base-Backbone interact. energy: 0.760 local terms energy: -226.838955 where: bonds (distance) C4'-P energy: -44.492 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -59.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -714.579033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.579033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.579033 (E_RNA) where: Base-Base interactions energy: -490.160 where: short stacking energy: -191.921 Base-Backbone interact. energy: -2.498 local terms energy: -221.921083 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -45.337 flat angles C4'-P-C4' energy: -54.439 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -620.469337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.469337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.469337 (E_RNA) where: Base-Base interactions energy: -413.552 where: short stacking energy: -170.407 Base-Backbone interact. energy: -1.266 local terms energy: -205.651840 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -51.147 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -41.042 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: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -423.111776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.111776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.111776 (E_RNA) where: Base-Base interactions energy: -242.942 where: short stacking energy: -114.553 Base-Backbone interact. energy: 0.271 local terms energy: -180.440797 where: bonds (distance) C4'-P energy: -51.527 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -35.659 tors. eta vs tors. theta energy: -8.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -331.948410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.948410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.948410 (E_RNA) where: Base-Base interactions energy: -158.759 where: short stacking energy: -100.841 Base-Backbone interact. energy: 3.561 local terms energy: -176.751020 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -47.378 flat angles C4'-P-C4' energy: -47.686 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -15.733 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: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -956.415842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.415842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.415842 (E_RNA) where: Base-Base interactions energy: -651.967 where: short stacking energy: -284.681 Base-Backbone interact. energy: -0.278 local terms energy: -304.171326 where: bonds (distance) C4'-P energy: -54.086 bonds (distance) P-C4' energy: -61.425 flat angles C4'-P-C4' energy: -61.997 flat angles P-C4'-P energy: -47.638 tors. eta vs tors. theta energy: -79.026 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: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -941.833513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.833513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.833513 (E_RNA) where: Base-Base interactions energy: -654.931 where: short stacking energy: -260.349 Base-Backbone interact. energy: -0.272 local terms energy: -286.630837 where: bonds (distance) C4'-P energy: -58.439 bonds (distance) P-C4' energy: -60.688 flat angles C4'-P-C4' energy: -58.489 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -77.618 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: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -874.068668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.068668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.068668 (E_RNA) where: Base-Base interactions energy: -598.128 where: short stacking energy: -284.039 Base-Backbone interact. energy: -0.850 local terms energy: -275.090908 where: bonds (distance) C4'-P energy: -43.767 bonds (distance) P-C4' energy: -55.951 flat angles C4'-P-C4' energy: -54.451 flat angles P-C4'-P energy: -42.078 tors. eta vs tors. theta energy: -78.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -819.354410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.354410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.354410 (E_RNA) where: Base-Base interactions energy: -567.592 where: short stacking energy: -250.896 Base-Backbone interact. energy: -0.657 local terms energy: -251.105226 where: bonds (distance) C4'-P energy: -46.587 bonds (distance) P-C4' energy: -59.003 flat angles C4'-P-C4' energy: -57.304 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -59.634 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: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -830.831789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.831789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.831789 (E_RNA) where: Base-Base interactions energy: -567.469 where: short stacking energy: -229.328 Base-Backbone interact. energy: -2.206 local terms energy: -261.156528 where: bonds (distance) C4'-P energy: -54.507 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -60.940 flat angles P-C4'-P energy: -48.610 tors. eta vs tors. theta energy: -52.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -772.220035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.220035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.220035 (E_RNA) where: Base-Base interactions energy: -541.677 where: short stacking energy: -214.496 Base-Backbone interact. energy: 0.137 local terms energy: -230.679904 where: bonds (distance) C4'-P energy: -41.177 bonds (distance) P-C4' energy: -60.304 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -35.125 tors. eta vs tors. theta energy: -52.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -731.761526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.761526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.761526 (E_RNA) where: Base-Base interactions energy: -526.160 where: short stacking energy: -201.965 Base-Backbone interact. energy: -0.687 local terms energy: -204.913956 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -49.542 flat angles C4'-P-C4' energy: -52.179 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -620.678655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.678655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.678655 (E_RNA) where: Base-Base interactions energy: -413.543 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.903 local terms energy: -206.232030 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -52.711 flat angles P-C4'-P energy: -35.455 tors. eta vs tors. theta energy: -30.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -424.789341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.789341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.789341 (E_RNA) where: Base-Base interactions energy: -254.620 where: short stacking energy: -127.251 Base-Backbone interact. energy: -0.662 local terms energy: -169.507727 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -40.914 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -10.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -303.111583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.111583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.111583 (E_RNA) where: Base-Base interactions energy: -138.341 where: short stacking energy: -76.204 Base-Backbone interact. energy: -0.886 local terms energy: -163.884720 where: bonds (distance) C4'-P energy: -41.573 bonds (distance) P-C4' energy: -53.523 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -5.398 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: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -958.099004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.099004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.099004 (E_RNA) where: Base-Base interactions energy: -654.744 where: short stacking energy: -294.892 Base-Backbone interact. energy: -1.581 local terms energy: -301.774854 where: bonds (distance) C4'-P energy: -57.235 bonds (distance) P-C4' energy: -57.454 flat angles C4'-P-C4' energy: -64.075 flat angles P-C4'-P energy: -39.981 tors. eta vs tors. theta energy: -83.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -926.531794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.531794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.531794 (E_RNA) where: Base-Base interactions energy: -669.732 where: short stacking energy: -278.025 Base-Backbone interact. energy: -0.743 local terms energy: -256.057383 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -55.843 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -77.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -860.734335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.734335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.734335 (E_RNA) where: Base-Base interactions energy: -586.517 where: short stacking energy: -276.498 Base-Backbone interact. energy: -0.112 local terms energy: -274.105999 where: bonds (distance) C4'-P energy: -44.729 bonds (distance) P-C4' energy: -50.120 flat angles C4'-P-C4' energy: -58.003 flat angles P-C4'-P energy: -38.604 tors. eta vs tors. theta energy: -82.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -821.037227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.037227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.037227 (E_RNA) where: Base-Base interactions energy: -569.653 where: short stacking energy: -249.082 Base-Backbone interact. energy: 0.320 local terms energy: -251.704232 where: bonds (distance) C4'-P energy: -49.413 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -56.776 flat angles P-C4'-P energy: -34.754 tors. eta vs tors. theta energy: -66.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -812.484739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.484739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.484739 (E_RNA) where: Base-Base interactions energy: -560.518 where: short stacking energy: -237.579 Base-Backbone interact. energy: -0.639 local terms energy: -251.327625 where: bonds (distance) C4'-P energy: -55.713 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -50.478 flat angles P-C4'-P energy: -36.906 tors. eta vs tors. theta energy: -66.013 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: 107 Temperature: 1.150000 Total energy: -756.494739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.494739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.494739 (E_RNA) where: Base-Base interactions energy: -524.741 where: short stacking energy: -219.925 Base-Backbone interact. energy: -0.920 local terms energy: -230.833845 where: bonds (distance) C4'-P energy: -40.422 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -55.497 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -54.799 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: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -719.321650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.321650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.321650 (E_RNA) where: Base-Base interactions energy: -503.454 where: short stacking energy: -208.632 Base-Backbone interact. energy: -0.502 local terms energy: -215.365476 where: bonds (distance) C4'-P energy: -48.592 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -47.614 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -55.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -572.122087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.122087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.122087 (E_RNA) where: Base-Base interactions energy: -385.774 where: short stacking energy: -165.248 Base-Backbone interact. energy: -2.252 local terms energy: -184.095752 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -23.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -429.572050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.572050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.572050 (E_RNA) where: Base-Base interactions energy: -259.461 where: short stacking energy: -130.319 Base-Backbone interact. energy: 1.154 local terms energy: -171.265650 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -41.545 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -20.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -344.955679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.955679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.955679 (E_RNA) where: Base-Base interactions energy: -183.560 where: short stacking energy: -92.405 Base-Backbone interact. energy: -1.112 local terms energy: -160.283259 where: bonds (distance) C4'-P energy: -43.289 bonds (distance) P-C4' energy: -49.637 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -2.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -955.857864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.857864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.857864 (E_RNA) where: Base-Base interactions energy: -655.081 where: short stacking energy: -282.932 Base-Backbone interact. energy: -2.050 local terms energy: -298.726428 where: bonds (distance) C4'-P energy: -57.327 bonds (distance) P-C4' energy: -56.266 flat angles C4'-P-C4' energy: -63.217 flat angles P-C4'-P energy: -38.982 tors. eta vs tors. theta energy: -82.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -932.550523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.550523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.550523 (E_RNA) where: Base-Base interactions energy: -645.014 where: short stacking energy: -269.392 Base-Backbone interact. energy: -4.184 local terms energy: -283.352471 where: bonds (distance) C4'-P energy: -51.052 bonds (distance) P-C4' energy: -54.199 flat angles C4'-P-C4' energy: -59.840 flat angles P-C4'-P energy: -37.488 tors. eta vs tors. theta energy: -80.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -837.600679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.600679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.600679 (E_RNA) where: Base-Base interactions energy: -587.913 where: short stacking energy: -257.924 Base-Backbone interact. energy: -0.440 local terms energy: -249.247113 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -52.548 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -61.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -841.534724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.534724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.534724 (E_RNA) where: Base-Base interactions energy: -578.115 where: short stacking energy: -267.562 Base-Backbone interact. energy: 0.320 local terms energy: -263.739651 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -50.310 flat angles C4'-P-C4' energy: -56.265 flat angles P-C4'-P energy: -36.475 tors. eta vs tors. theta energy: -77.055 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: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -773.937111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.937111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.937111 (E_RNA) where: Base-Base interactions energy: -524.037 where: short stacking energy: -216.987 Base-Backbone interact. energy: -1.128 local terms energy: -248.772444 where: bonds (distance) C4'-P energy: -50.987 bonds (distance) P-C4' energy: -53.537 flat angles C4'-P-C4' energy: -55.263 flat angles P-C4'-P energy: -40.402 tors. eta vs tors. theta energy: -48.583 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: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -807.073746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.073746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.073746 (E_RNA) where: Base-Base interactions energy: -552.441 where: short stacking energy: -248.690 Base-Backbone interact. energy: 2.581 local terms energy: -257.214037 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -54.354 flat angles C4'-P-C4' energy: -49.798 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -69.740 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: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -731.628278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.628278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.628278 (E_RNA) where: Base-Base interactions energy: -491.138 where: short stacking energy: -213.556 Base-Backbone interact. energy: -3.024 local terms energy: -237.466544 where: bonds (distance) C4'-P energy: -46.967 bonds (distance) P-C4' energy: -42.255 flat angles C4'-P-C4' energy: -53.422 flat angles P-C4'-P energy: -39.524 tors. eta vs tors. theta energy: -55.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -565.394487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.394487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.394487 (E_RNA) where: Base-Base interactions energy: -358.786 where: short stacking energy: -166.559 Base-Backbone interact. energy: -0.185 local terms energy: -206.423436 where: bonds (distance) C4'-P energy: -48.756 bonds (distance) P-C4' energy: -49.745 flat angles C4'-P-C4' energy: -52.492 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -27.911 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: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -392.431144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.431144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.431144 (E_RNA) where: Base-Base interactions energy: -241.727 where: short stacking energy: -106.292 Base-Backbone interact. energy: 1.867 local terms energy: -152.570303 where: bonds (distance) C4'-P energy: -33.372 bonds (distance) P-C4' energy: -42.392 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -14.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -394.582421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.582421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.582421 (E_RNA) where: Base-Base interactions energy: -222.679 where: short stacking energy: -113.598 Base-Backbone interact. energy: -0.650 local terms energy: -171.253555 where: bonds (distance) C4'-P energy: -49.873 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -41.150 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -24.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -957.284032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.284032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.284032 (E_RNA) where: Base-Base interactions energy: -665.209 where: short stacking energy: -291.813 Base-Backbone interact. energy: -1.166 local terms energy: -290.909359 where: bonds (distance) C4'-P energy: -57.384 bonds (distance) P-C4' energy: -48.668 flat angles C4'-P-C4' energy: -56.414 flat angles P-C4'-P energy: -45.776 tors. eta vs tors. theta energy: -82.667 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: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -947.502176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.502176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.502176 (E_RNA) where: Base-Base interactions energy: -668.249 where: short stacking energy: -271.968 Base-Backbone interact. energy: -0.531 local terms energy: -278.721972 where: bonds (distance) C4'-P energy: -49.142 bonds (distance) P-C4' energy: -57.690 flat angles C4'-P-C4' energy: -57.446 flat angles P-C4'-P energy: -36.804 tors. eta vs tors. theta energy: -77.640 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: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -829.074128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.074128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.074128 (E_RNA) where: Base-Base interactions energy: -574.027 where: short stacking energy: -269.504 Base-Backbone interact. energy: -0.186 local terms energy: -254.860546 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -55.043 flat angles C4'-P-C4' energy: -52.781 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -68.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -850.520169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.520169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.520169 (E_RNA) where: Base-Base interactions energy: -572.049 where: short stacking energy: -272.011 Base-Backbone interact. energy: -0.482 local terms energy: -277.988925 where: bonds (distance) C4'-P energy: -50.256 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -57.380 flat angles P-C4'-P energy: -43.803 tors. eta vs tors. theta energy: -79.503 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: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -784.819898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.819898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.819898 (E_RNA) where: Base-Base interactions energy: -534.853 where: short stacking energy: -243.513 Base-Backbone interact. energy: 0.859 local terms energy: -250.826345 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -46.358 flat angles C4'-P-C4' energy: -59.883 flat angles P-C4'-P energy: -38.627 tors. eta vs tors. theta energy: -65.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -772.218237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.218237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.218237 (E_RNA) where: Base-Base interactions energy: -532.412 where: short stacking energy: -226.718 Base-Backbone interact. energy: -1.884 local terms energy: -237.922782 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -51.650 flat angles C4'-P-C4' energy: -56.818 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -62.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -798.887165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.887165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.887165 (E_RNA) where: Base-Base interactions energy: -551.683 where: short stacking energy: -240.260 Base-Backbone interact. energy: -1.056 local terms energy: -246.147968 where: bonds (distance) C4'-P energy: -53.216 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -51.261 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -64.825 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: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -577.748890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.748890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.748890 (E_RNA) where: Base-Base interactions energy: -400.035 where: short stacking energy: -175.848 Base-Backbone interact. energy: -2.145 local terms energy: -175.569212 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -40.537 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -26.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -393.453901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.453901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.453901 (E_RNA) where: Base-Base interactions energy: -234.230 where: short stacking energy: -121.967 Base-Backbone interact. energy: 0.599 local terms energy: -159.822916 where: bonds (distance) C4'-P energy: -43.302 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -46.300 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -11.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -379.649253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.649253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.649253 (E_RNA) where: Base-Base interactions energy: -207.220 where: short stacking energy: -101.484 Base-Backbone interact. energy: -0.375 local terms energy: -172.054761 where: bonds (distance) C4'-P energy: -50.302 bonds (distance) P-C4' energy: -46.317 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -6.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -952.007435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.007435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.007435 (E_RNA) where: Base-Base interactions energy: -669.494 where: short stacking energy: -259.472 Base-Backbone interact. energy: -1.811 local terms energy: -280.702402 where: bonds (distance) C4'-P energy: -50.729 bonds (distance) P-C4' energy: -56.816 flat angles C4'-P-C4' energy: -53.540 flat angles P-C4'-P energy: -46.888 tors. eta vs tors. theta energy: -72.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -931.964983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.964983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.964983 (E_RNA) where: Base-Base interactions energy: -637.067 where: short stacking energy: -290.377 Base-Backbone interact. energy: -2.099 local terms energy: -292.798800 where: bonds (distance) C4'-P energy: -57.234 bonds (distance) P-C4' energy: -54.758 flat angles C4'-P-C4' energy: -64.841 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -82.759 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: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -877.504757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.504757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.504757 (E_RNA) where: Base-Base interactions energy: -606.194 where: short stacking energy: -272.154 Base-Backbone interact. energy: -0.495 local terms energy: -270.814981 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -54.331 flat angles C4'-P-C4' energy: -54.904 flat angles P-C4'-P energy: -41.570 tors. eta vs tors. theta energy: -77.511 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: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -849.145922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.145922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.145922 (E_RNA) where: Base-Base interactions energy: -589.818 where: short stacking energy: -230.973 Base-Backbone interact. energy: -1.262 local terms energy: -258.065392 where: bonds (distance) C4'-P energy: -54.019 bonds (distance) P-C4' energy: -55.812 flat angles C4'-P-C4' energy: -45.419 flat angles P-C4'-P energy: -39.281 tors. eta vs tors. theta energy: -63.535 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: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -775.935258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.935258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.935258 (E_RNA) where: Base-Base interactions energy: -532.742 where: short stacking energy: -231.693 Base-Backbone interact. energy: -0.166 local terms energy: -243.027048 where: bonds (distance) C4'-P energy: -45.225 bonds (distance) P-C4' energy: -49.099 flat angles C4'-P-C4' energy: -55.188 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -56.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -769.901827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.901827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.901827 (E_RNA) where: Base-Base interactions energy: -527.765 where: short stacking energy: -221.059 Base-Backbone interact. energy: 0.449 local terms energy: -242.585881 where: bonds (distance) C4'-P energy: -46.223 bonds (distance) P-C4' energy: -48.114 flat angles C4'-P-C4' energy: -55.123 flat angles P-C4'-P energy: -42.511 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -762.383657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.383657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.383657 (E_RNA) where: Base-Base interactions energy: -526.701 where: short stacking energy: -213.975 Base-Backbone interact. energy: 1.515 local terms energy: -237.197133 where: bonds (distance) C4'-P energy: -51.475 bonds (distance) P-C4' energy: -39.805 flat angles C4'-P-C4' energy: -57.911 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -54.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -591.866438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.866438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.866438 (E_RNA) where: Base-Base interactions energy: -390.945 where: short stacking energy: -184.432 Base-Backbone interact. energy: -0.896 local terms energy: -200.026076 where: bonds (distance) C4'-P energy: -36.377 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -46.870 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -44.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -431.684950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.684950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.684950 (E_RNA) where: Base-Base interactions energy: -262.015 where: short stacking energy: -125.082 Base-Backbone interact. energy: -0.713 local terms energy: -168.957368 where: bonds (distance) C4'-P energy: -33.638 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -45.662 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -14.052 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: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -345.075500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.075500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.075500 (E_RNA) where: Base-Base interactions energy: -178.381 where: short stacking energy: -96.653 Base-Backbone interact. energy: 0.248 local terms energy: -166.941626 where: bonds (distance) C4'-P energy: -51.421 bonds (distance) P-C4' energy: -51.976 flat angles C4'-P-C4' energy: -41.252 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -0.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -952.821338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.821338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.821338 (E_RNA) where: Base-Base interactions energy: -658.099 where: short stacking energy: -250.021 Base-Backbone interact. energy: -2.721 local terms energy: -292.001767 where: bonds (distance) C4'-P energy: -57.012 bonds (distance) P-C4' energy: -58.978 flat angles C4'-P-C4' energy: -61.380 flat angles P-C4'-P energy: -43.062 tors. eta vs tors. theta energy: -71.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -922.036939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.036939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.036939 (E_RNA) where: Base-Base interactions energy: -624.584 where: short stacking energy: -274.487 Base-Backbone interact. energy: 0.602 local terms energy: -298.055214 where: bonds (distance) C4'-P energy: -50.252 bonds (distance) P-C4' energy: -57.622 flat angles C4'-P-C4' energy: -65.163 flat angles P-C4'-P energy: -44.877 tors. eta vs tors. theta energy: -80.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -843.528629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.528629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.528629 (E_RNA) where: Base-Base interactions energy: -570.358 where: short stacking energy: -252.878 Base-Backbone interact. energy: -0.997 local terms energy: -272.174236 where: bonds (distance) C4'-P energy: -46.733 bonds (distance) P-C4' energy: -52.988 flat angles C4'-P-C4' energy: -59.953 flat angles P-C4'-P energy: -41.473 tors. eta vs tors. theta energy: -71.028 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: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -807.056633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.056633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.056633 (E_RNA) where: Base-Base interactions energy: -563.774 where: short stacking energy: -252.529 Base-Backbone interact. energy: 4.773 local terms energy: -248.056317 where: bonds (distance) C4'-P energy: -51.603 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -49.151 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -64.290 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: 111 Temperature: 1.100000 Total energy: -818.909325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.909325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.909325 (E_RNA) where: Base-Base interactions energy: -553.914 where: short stacking energy: -251.682 Base-Backbone interact. energy: 1.010 local terms energy: -266.005434 where: bonds (distance) C4'-P energy: -50.728 bonds (distance) P-C4' energy: -51.748 flat angles C4'-P-C4' energy: -56.067 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -72.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -796.786906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.786906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.786906 (E_RNA) where: Base-Base interactions energy: -545.575 where: short stacking energy: -232.297 Base-Backbone interact. energy: -0.870 local terms energy: -250.342350 where: bonds (distance) C4'-P energy: -48.004 bonds (distance) P-C4' energy: -50.505 flat angles C4'-P-C4' energy: -53.833 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -65.504 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: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -724.531893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.531893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.531893 (E_RNA) where: Base-Base interactions energy: -491.869 where: short stacking energy: -202.472 Base-Backbone interact. energy: 1.578 local terms energy: -234.240303 where: bonds (distance) C4'-P energy: -47.846 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -52.342 flat angles P-C4'-P energy: -37.487 tors. eta vs tors. theta energy: -52.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -589.032130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.032130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.032130 (E_RNA) where: Base-Base interactions energy: -399.409 where: short stacking energy: -181.332 Base-Backbone interact. energy: -0.874 local terms energy: -188.749537 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -53.211 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -457.238831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.238831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.238831 (E_RNA) where: Base-Base interactions energy: -276.958 where: short stacking energy: -135.313 Base-Backbone interact. energy: -1.276 local terms energy: -179.004855 where: bonds (distance) C4'-P energy: -48.343 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -46.376 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -17.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -326.049938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.049938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.049938 (E_RNA) where: Base-Base interactions energy: -187.105 where: short stacking energy: -76.265 Base-Backbone interact. energy: 1.542 local terms energy: -140.486214 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: 0.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -933.276510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.276510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.276510 (E_RNA) where: Base-Base interactions energy: -642.251 where: short stacking energy: -293.442 Base-Backbone interact. energy: -0.306 local terms energy: -290.719764 where: bonds (distance) C4'-P energy: -58.834 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -63.306 flat angles P-C4'-P energy: -42.511 tors. eta vs tors. theta energy: -80.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -939.018360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.018360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.018360 (E_RNA) where: Base-Base interactions energy: -675.965 where: short stacking energy: -260.706 Base-Backbone interact. energy: 5.945 local terms energy: -268.998969 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -57.441 flat angles C4'-P-C4' energy: -58.733 flat angles P-C4'-P energy: -36.441 tors. eta vs tors. theta energy: -70.593 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: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -874.970562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.970562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.970562 (E_RNA) where: Base-Base interactions energy: -578.421 where: short stacking energy: -281.752 Base-Backbone interact. energy: -1.629 local terms energy: -294.920659 where: bonds (distance) C4'-P energy: -58.571 bonds (distance) P-C4' energy: -54.471 flat angles C4'-P-C4' energy: -58.660 flat angles P-C4'-P energy: -45.405 tors. eta vs tors. theta energy: -77.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -805.797035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.797035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.797035 (E_RNA) where: Base-Base interactions energy: -572.407 where: short stacking energy: -236.242 Base-Backbone interact. energy: 0.620 local terms energy: -234.010722 where: bonds (distance) C4'-P energy: -49.680 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -46.021 flat angles P-C4'-P energy: -37.229 tors. eta vs tors. theta energy: -55.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -782.462943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.462943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.462943 (E_RNA) where: Base-Base interactions energy: -531.076 where: short stacking energy: -236.100 Base-Backbone interact. energy: -0.108 local terms energy: -251.279566 where: bonds (distance) C4'-P energy: -48.432 bonds (distance) P-C4' energy: -51.480 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -67.835 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: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -795.935776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.935776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.935776 (E_RNA) where: Base-Base interactions energy: -570.493 where: short stacking energy: -238.767 Base-Backbone interact. energy: -0.803 local terms energy: -224.639532 where: bonds (distance) C4'-P energy: -47.113 bonds (distance) P-C4' energy: -42.716 flat angles C4'-P-C4' energy: -49.199 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -60.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -632.366576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.366576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.366576 (E_RNA) where: Base-Base interactions energy: -417.905 where: short stacking energy: -179.969 Base-Backbone interact. energy: -0.190 local terms energy: -214.271814 where: bonds (distance) C4'-P energy: -45.491 bonds (distance) P-C4' energy: -52.102 flat angles C4'-P-C4' energy: -44.375 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -40.285 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: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -583.215477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.215477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.215477 (E_RNA) where: Base-Base interactions energy: -390.295 where: short stacking energy: -179.083 Base-Backbone interact. energy: 3.764 local terms energy: -196.684629 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -49.384 flat angles C4'-P-C4' energy: -46.774 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -31.395 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: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -470.388907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.388907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.388907 (E_RNA) where: Base-Base interactions energy: -288.958 where: short stacking energy: -122.945 Base-Backbone interact. energy: -0.745 local terms energy: -180.685741 where: bonds (distance) C4'-P energy: -50.847 bonds (distance) P-C4' energy: -47.909 flat angles C4'-P-C4' energy: -36.648 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -19.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -358.350252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.350252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.350252 (E_RNA) where: Base-Base interactions energy: -186.776 where: short stacking energy: -106.822 Base-Backbone interact. energy: -0.784 local terms energy: -170.789819 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -47.335 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -10.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -925.153027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.153027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.153027 (E_RNA) where: Base-Base interactions energy: -623.527 where: short stacking energy: -288.079 Base-Backbone interact. energy: 1.210 local terms energy: -302.836407 where: bonds (distance) C4'-P energy: -55.316 bonds (distance) P-C4' energy: -54.119 flat angles C4'-P-C4' energy: -62.260 flat angles P-C4'-P energy: -45.976 tors. eta vs tors. theta energy: -85.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -949.962695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.962695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.962695 (E_RNA) where: Base-Base interactions energy: -676.342 where: short stacking energy: -262.098 Base-Backbone interact. energy: 4.171 local terms energy: -277.791384 where: bonds (distance) C4'-P energy: -47.986 bonds (distance) P-C4' energy: -53.530 flat angles C4'-P-C4' energy: -56.861 flat angles P-C4'-P energy: -47.635 tors. eta vs tors. theta energy: -71.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -862.927458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.927458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.927458 (E_RNA) where: Base-Base interactions energy: -580.710 where: short stacking energy: -272.732 Base-Backbone interact. energy: -1.123 local terms energy: -281.094711 where: bonds (distance) C4'-P energy: -54.506 bonds (distance) P-C4' energy: -51.700 flat angles C4'-P-C4' energy: -59.426 flat angles P-C4'-P energy: -40.317 tors. eta vs tors. theta energy: -75.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -802.963196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.963196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.963196 (E_RNA) where: Base-Base interactions energy: -549.712 where: short stacking energy: -237.717 Base-Backbone interact. energy: -1.067 local terms energy: -252.184569 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -49.235 flat angles C4'-P-C4' energy: -54.259 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -66.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -805.342807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.342807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.342807 (E_RNA) where: Base-Base interactions energy: -566.356 where: short stacking energy: -235.685 Base-Backbone interact. energy: -0.714 local terms energy: -238.272878 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -48.022 flat angles C4'-P-C4' energy: -50.455 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -65.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -804.820646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.820646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.820646 (E_RNA) where: Base-Base interactions energy: -563.239 where: short stacking energy: -244.751 Base-Backbone interact. energy: -0.736 local terms energy: -240.845882 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -43.585 flat angles C4'-P-C4' energy: -56.693 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -61.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -661.142385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.142385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.142385 (E_RNA) where: Base-Base interactions energy: -439.686 where: short stacking energy: -174.358 Base-Backbone interact. energy: -1.103 local terms energy: -220.352880 where: bonds (distance) C4'-P energy: -53.951 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -48.502 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -578.247164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.247164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.247164 (E_RNA) where: Base-Base interactions energy: -390.774 where: short stacking energy: -169.078 Base-Backbone interact. energy: -1.026 local terms energy: -186.447060 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -50.254 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -28.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -480.996054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.996054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.996054 (E_RNA) where: Base-Base interactions energy: -293.932 where: short stacking energy: -147.640 Base-Backbone interact. energy: -3.081 local terms energy: -183.983184 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -25.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -327.330873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.330873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.330873 (E_RNA) where: Base-Base interactions energy: -178.319 where: short stacking energy: -101.172 Base-Backbone interact. energy: -1.894 local terms energy: -147.118139 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -38.094 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -4.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -955.070923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.070923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.070923 (E_RNA) where: Base-Base interactions energy: -683.430 where: short stacking energy: -273.254 Base-Backbone interact. energy: 0.118 local terms energy: -271.759610 where: bonds (distance) C4'-P energy: -53.700 bonds (distance) P-C4' energy: -52.314 flat angles C4'-P-C4' energy: -55.701 flat angles P-C4'-P energy: -37.661 tors. eta vs tors. theta energy: -72.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -926.214215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.214215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.214215 (E_RNA) where: Base-Base interactions energy: -634.291 where: short stacking energy: -284.260 Base-Backbone interact. energy: -0.592 local terms energy: -291.331833 where: bonds (distance) C4'-P energy: -48.588 bonds (distance) P-C4' energy: -58.950 flat angles C4'-P-C4' energy: -59.693 flat angles P-C4'-P energy: -45.520 tors. eta vs tors. theta energy: -78.580 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: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -872.675355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.675355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.675355 (E_RNA) where: Base-Base interactions energy: -605.348 where: short stacking energy: -273.055 Base-Backbone interact. energy: -0.921 local terms energy: -266.406476 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -49.679 flat angles C4'-P-C4' energy: -59.113 flat angles P-C4'-P energy: -40.972 tors. eta vs tors. theta energy: -68.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -802.951919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.951919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.951919 (E_RNA) where: Base-Base interactions energy: -555.937 where: short stacking energy: -218.744 Base-Backbone interact. energy: 1.827 local terms energy: -248.842372 where: bonds (distance) C4'-P energy: -54.821 bonds (distance) P-C4' energy: -48.302 flat angles C4'-P-C4' energy: -51.072 flat angles P-C4'-P energy: -38.739 tors. eta vs tors. theta energy: -55.909 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: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -804.461534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.461534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.461534 (E_RNA) where: Base-Base interactions energy: -556.170 where: short stacking energy: -231.481 Base-Backbone interact. energy: -1.842 local terms energy: -246.449701 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -51.239 flat angles C4'-P-C4' energy: -53.075 flat angles P-C4'-P energy: -37.599 tors. eta vs tors. theta energy: -63.260 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: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -788.500466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.500466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.500466 (E_RNA) where: Base-Base interactions energy: -550.384 where: short stacking energy: -231.808 Base-Backbone interact. energy: -0.617 local terms energy: -237.500261 where: bonds (distance) C4'-P energy: -45.093 bonds (distance) P-C4' energy: -50.772 flat angles C4'-P-C4' energy: -47.479 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -58.798 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: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -619.372690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.372690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.372690 (E_RNA) where: Base-Base interactions energy: -402.136 where: short stacking energy: -162.933 Base-Backbone interact. energy: -1.017 local terms energy: -216.219906 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -49.496 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -39.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -646.515812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.515812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.515812 (E_RNA) where: Base-Base interactions energy: -432.326 where: short stacking energy: -181.257 Base-Backbone interact. energy: -1.245 local terms energy: -212.944278 where: bonds (distance) C4'-P energy: -48.912 bonds (distance) P-C4' energy: -51.892 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -468.595950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.595950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.595950 (E_RNA) where: Base-Base interactions energy: -283.112 where: short stacking energy: -144.400 Base-Backbone interact. energy: 6.581 local terms energy: -192.065270 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -29.972 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: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -413.313704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.313704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.313704 (E_RNA) where: Base-Base interactions energy: -223.802 where: short stacking energy: -106.140 Base-Backbone interact. energy: -1.341 local terms energy: -188.170759 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -49.084 flat angles P-C4'-P energy: -35.927 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: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -974.761326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.761326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.761326 (E_RNA) where: Base-Base interactions energy: -690.664 where: short stacking energy: -274.989 Base-Backbone interact. energy: -2.624 local terms energy: -281.473536 where: bonds (distance) C4'-P energy: -54.785 bonds (distance) P-C4' energy: -49.633 flat angles C4'-P-C4' energy: -52.284 flat angles P-C4'-P energy: -43.470 tors. eta vs tors. theta energy: -81.302 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: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -915.268311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.268311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.268311 (E_RNA) where: Base-Base interactions energy: -617.293 where: short stacking energy: -290.260 Base-Backbone interact. energy: -0.847 local terms energy: -297.128265 where: bonds (distance) C4'-P energy: -54.139 bonds (distance) P-C4' energy: -53.704 flat angles C4'-P-C4' energy: -57.793 flat angles P-C4'-P energy: -50.433 tors. eta vs tors. theta energy: -81.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -841.743870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.743870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.743870 (E_RNA) where: Base-Base interactions energy: -565.935 where: short stacking energy: -260.837 Base-Backbone interact. energy: 1.397 local terms energy: -277.205448 where: bonds (distance) C4'-P energy: -55.474 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -59.952 flat angles P-C4'-P energy: -41.924 tors. eta vs tors. theta energy: -72.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -854.062439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.062439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.062439 (E_RNA) where: Base-Base interactions energy: -588.771 where: short stacking energy: -256.108 Base-Backbone interact. energy: -1.622 local terms energy: -263.670052 where: bonds (distance) C4'-P energy: -48.086 bonds (distance) P-C4' energy: -53.879 flat angles C4'-P-C4' energy: -58.244 flat angles P-C4'-P energy: -37.382 tors. eta vs tors. theta energy: -66.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -784.013385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.013385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.013385 (E_RNA) where: Base-Base interactions energy: -551.117 where: short stacking energy: -221.993 Base-Backbone interact. energy: -1.724 local terms energy: -231.172187 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -50.320 flat angles C4'-P-C4' energy: -52.846 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -52.914 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: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -753.495115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.495115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.495115 (E_RNA) where: Base-Base interactions energy: -529.413 where: short stacking energy: -235.542 Base-Backbone interact. energy: -0.874 local terms energy: -223.208252 where: bonds (distance) C4'-P energy: -53.427 bonds (distance) P-C4' energy: -40.814 flat angles C4'-P-C4' energy: -43.188 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -55.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -616.283008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.283008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.283008 (E_RNA) where: Base-Base interactions energy: -425.792 where: short stacking energy: -188.043 Base-Backbone interact. energy: -0.973 local terms energy: -189.517572 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -36.257 flat angles C4'-P-C4' energy: -49.231 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -36.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -565.404298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.404298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.404298 (E_RNA) where: Base-Base interactions energy: -372.542 where: short stacking energy: -165.903 Base-Backbone interact. energy: 1.684 local terms energy: -194.546524 where: bonds (distance) C4'-P energy: -36.335 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -47.199 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -40.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -477.479674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.479674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.479674 (E_RNA) where: Base-Base interactions energy: -282.085 where: short stacking energy: -145.659 Base-Backbone interact. energy: -1.089 local terms energy: -194.306197 where: bonds (distance) C4'-P energy: -46.372 bonds (distance) P-C4' energy: -45.953 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -29.065 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: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -323.475332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.475332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.475332 (E_RNA) where: Base-Base interactions energy: -143.396 where: short stacking energy: -81.285 Base-Backbone interact. energy: -0.888 local terms energy: -179.191453 where: bonds (distance) C4'-P energy: -49.995 bonds (distance) P-C4' energy: -55.596 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: 4.246 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: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -960.625677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.625677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.625677 (E_RNA) where: Base-Base interactions energy: -681.369 where: short stacking energy: -274.947 Base-Backbone interact. energy: -3.100 local terms energy: -276.157391 where: bonds (distance) C4'-P energy: -48.958 bonds (distance) P-C4' energy: -49.241 flat angles C4'-P-C4' energy: -57.613 flat angles P-C4'-P energy: -39.834 tors. eta vs tors. theta energy: -80.512 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: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -910.194087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.194087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.194087 (E_RNA) where: Base-Base interactions energy: -613.562 where: short stacking energy: -281.752 Base-Backbone interact. energy: -1.603 local terms energy: -295.029186 where: bonds (distance) C4'-P energy: -54.216 bonds (distance) P-C4' energy: -52.281 flat angles C4'-P-C4' energy: -64.562 flat angles P-C4'-P energy: -42.684 tors. eta vs tors. theta energy: -81.286 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: 116 Temperature: 1.000000 Total energy: -888.424609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.424609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.424609 (E_RNA) where: Base-Base interactions energy: -610.176 where: short stacking energy: -285.059 Base-Backbone interact. energy: -0.572 local terms energy: -277.676812 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -47.362 flat angles C4'-P-C4' energy: -64.032 flat angles P-C4'-P energy: -47.208 tors. eta vs tors. theta energy: -77.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -825.616371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.616371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.616371 (E_RNA) where: Base-Base interactions energy: -565.547 where: short stacking energy: -235.362 Base-Backbone interact. energy: -1.379 local terms energy: -258.689944 where: bonds (distance) C4'-P energy: -49.771 bonds (distance) P-C4' energy: -54.923 flat angles C4'-P-C4' energy: -50.535 flat angles P-C4'-P energy: -38.115 tors. eta vs tors. theta energy: -65.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -826.061254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.061254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.061254 (E_RNA) where: Base-Base interactions energy: -577.754 where: short stacking energy: -252.893 Base-Backbone interact. energy: -1.019 local terms energy: -247.288371 where: bonds (distance) C4'-P energy: -51.791 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -55.813 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -66.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -785.114351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.114351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.114351 (E_RNA) where: Base-Base interactions energy: -542.000 where: short stacking energy: -216.289 Base-Backbone interact. energy: -1.578 local terms energy: -241.536226 where: bonds (distance) C4'-P energy: -45.346 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -59.210 flat angles P-C4'-P energy: -36.293 tors. eta vs tors. theta energy: -59.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -592.409125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.409125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.409125 (E_RNA) where: Base-Base interactions energy: -409.603 where: short stacking energy: -169.976 Base-Backbone interact. energy: 1.282 local terms energy: -184.088321 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -39.564 tors. eta vs tors. theta energy: -37.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -599.492297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.492297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.492297 (E_RNA) where: Base-Base interactions energy: -380.636 where: short stacking energy: -152.886 Base-Backbone interact. energy: 0.085 local terms energy: -218.941381 where: bonds (distance) C4'-P energy: -55.401 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -54.328 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -34.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -498.466932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.466932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.466932 (E_RNA) where: Base-Base interactions energy: -309.904 where: short stacking energy: -164.155 Base-Backbone interact. energy: -1.187 local terms energy: -187.375431 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -45.959 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -18.510 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: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -321.586104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.586104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.586104 (E_RNA) where: Base-Base interactions energy: -156.237 where: short stacking energy: -86.175 Base-Backbone interact. energy: -0.096 local terms energy: -165.252396 where: bonds (distance) C4'-P energy: -53.722 bonds (distance) P-C4' energy: -52.859 flat angles C4'-P-C4' energy: -41.640 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: 3.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -968.670047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.670047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.670047 (E_RNA) where: Base-Base interactions energy: -695.498 where: short stacking energy: -263.524 Base-Backbone interact. energy: -0.173 local terms energy: -272.998561 where: bonds (distance) C4'-P energy: -60.777 bonds (distance) P-C4' energy: -52.112 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -76.915 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: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -916.224866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.224866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.224866 (E_RNA) where: Base-Base interactions energy: -636.839 where: short stacking energy: -283.132 Base-Backbone interact. energy: -2.556 local terms energy: -276.830043 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -58.708 flat angles C4'-P-C4' energy: -60.457 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -77.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -860.211043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.211043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.211043 (E_RNA) where: Base-Base interactions energy: -579.869 where: short stacking energy: -267.066 Base-Backbone interact. energy: 0.218 local terms energy: -280.559299 where: bonds (distance) C4'-P energy: -58.098 bonds (distance) P-C4' energy: -50.326 flat angles C4'-P-C4' energy: -60.232 flat angles P-C4'-P energy: -37.986 tors. eta vs tors. theta energy: -73.917 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: 117 Temperature: 1.050000 Total energy: -880.297206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.297206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.297206 (E_RNA) where: Base-Base interactions energy: -617.195 where: short stacking energy: -267.844 Base-Backbone interact. energy: -0.666 local terms energy: -262.435972 where: bonds (distance) C4'-P energy: -55.346 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -54.794 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -72.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -810.664100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.664100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.664100 (E_RNA) where: Base-Base interactions energy: -567.988 where: short stacking energy: -242.342 Base-Backbone interact. energy: -1.382 local terms energy: -241.293440 where: bonds (distance) C4'-P energy: -52.238 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -54.197 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -63.478 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: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -793.639263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.639263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.639263 (E_RNA) where: Base-Base interactions energy: -553.567 where: short stacking energy: -220.178 Base-Backbone interact. energy: 1.063 local terms energy: -241.135323 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -52.871 flat angles C4'-P-C4' energy: -62.301 flat angles P-C4'-P energy: -36.217 tors. eta vs tors. theta energy: -58.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -583.680555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.680555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.680555 (E_RNA) where: Base-Base interactions energy: -387.475 where: short stacking energy: -187.711 Base-Backbone interact. energy: 0.139 local terms energy: -196.344737 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -39.885 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -44.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -560.143796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.143796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.143796 (E_RNA) where: Base-Base interactions energy: -355.426 where: short stacking energy: -161.358 Base-Backbone interact. energy: -1.265 local terms energy: -203.452384 where: bonds (distance) C4'-P energy: -50.178 bonds (distance) P-C4' energy: -52.947 flat angles C4'-P-C4' energy: -40.967 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -493.293485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.293485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.293485 (E_RNA) where: Base-Base interactions energy: -310.487 where: short stacking energy: -142.049 Base-Backbone interact. energy: 0.256 local terms energy: -183.062400 where: bonds (distance) C4'-P energy: -46.707 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -38.131 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -32.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -341.017920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.017920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.017920 (E_RNA) where: Base-Base interactions energy: -201.155 where: short stacking energy: -98.262 Base-Backbone interact. energy: -1.158 local terms energy: -138.704937 where: bonds (distance) C4'-P energy: -33.739 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -6.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -963.751802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.751802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.751802 (E_RNA) where: Base-Base interactions energy: -676.052 where: short stacking energy: -265.350 Base-Backbone interact. energy: -1.172 local terms energy: -286.527498 where: bonds (distance) C4'-P energy: -59.823 bonds (distance) P-C4' energy: -52.658 flat angles C4'-P-C4' energy: -56.023 flat angles P-C4'-P energy: -41.488 tors. eta vs tors. theta energy: -76.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -910.425839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.425839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.425839 (E_RNA) where: Base-Base interactions energy: -633.832 where: short stacking energy: -276.379 Base-Backbone interact. energy: -2.142 local terms energy: -274.451692 where: bonds (distance) C4'-P energy: -48.086 bonds (distance) P-C4' energy: -50.803 flat angles C4'-P-C4' energy: -62.802 flat angles P-C4'-P energy: -39.102 tors. eta vs tors. theta energy: -73.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -878.245029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.245029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.245029 (E_RNA) where: Base-Base interactions energy: -605.372 where: short stacking energy: -259.416 Base-Backbone interact. energy: -0.214 local terms energy: -272.659501 where: bonds (distance) C4'-P energy: -49.773 bonds (distance) P-C4' energy: -51.956 flat angles C4'-P-C4' energy: -58.386 flat angles P-C4'-P energy: -39.754 tors. eta vs tors. theta energy: -72.791 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: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -830.892335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.892335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.892335 (E_RNA) where: Base-Base interactions energy: -564.521 where: short stacking energy: -263.657 Base-Backbone interact. energy: -0.510 local terms energy: -265.861262 where: bonds (distance) C4'-P energy: -48.548 bonds (distance) P-C4' energy: -50.547 flat angles C4'-P-C4' energy: -58.816 flat angles P-C4'-P energy: -36.897 tors. eta vs tors. theta energy: -71.052 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: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -813.326229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.326229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.326229 (E_RNA) where: Base-Base interactions energy: -558.766 where: short stacking energy: -242.015 Base-Backbone interact. energy: -0.780 local terms energy: -253.780129 where: bonds (distance) C4'-P energy: -49.983 bonds (distance) P-C4' energy: -48.502 flat angles C4'-P-C4' energy: -54.520 flat angles P-C4'-P energy: -38.859 tors. eta vs tors. theta energy: -61.917 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: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -747.798441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.798441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.798441 (E_RNA) where: Base-Base interactions energy: -508.484 where: short stacking energy: -217.170 Base-Backbone interact. energy: 0.251 local terms energy: -239.565922 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -45.337 flat angles C4'-P-C4' energy: -58.671 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -575.059920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.059920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.059920 (E_RNA) where: Base-Base interactions energy: -370.180 where: short stacking energy: -166.250 Base-Backbone interact. energy: -0.512 local terms energy: -204.368352 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -52.136 flat angles C4'-P-C4' energy: -44.121 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -42.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -600.253602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.253602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.253602 (E_RNA) where: Base-Base interactions energy: -396.719 where: short stacking energy: -181.578 Base-Backbone interact. energy: 1.600 local terms energy: -205.134765 where: bonds (distance) C4'-P energy: -41.900 bonds (distance) P-C4' energy: -55.227 flat angles C4'-P-C4' energy: -40.095 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -467.449324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.449324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.449324 (E_RNA) where: Base-Base interactions energy: -303.506 where: short stacking energy: -155.133 Base-Backbone interact. energy: 4.890 local terms energy: -168.834191 where: bonds (distance) C4'-P energy: -35.496 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -48.764 flat angles P-C4'-P energy: -30.169 tors. eta vs tors. theta energy: -15.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -369.807294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.807294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.807294 (E_RNA) where: Base-Base interactions energy: -195.902 where: short stacking energy: -111.804 Base-Backbone interact. energy: 0.491 local terms energy: -174.395814 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -16.239 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: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -953.308024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.308024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.308024 (E_RNA) where: Base-Base interactions energy: -679.800 where: short stacking energy: -263.451 Base-Backbone interact. energy: -2.304 local terms energy: -271.204613 where: bonds (distance) C4'-P energy: -50.903 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -44.445 tors. eta vs tors. theta energy: -74.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -911.905223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.905223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.905223 (E_RNA) where: Base-Base interactions energy: -626.639 where: short stacking energy: -282.591 Base-Backbone interact. energy: 1.022 local terms energy: -286.288351 where: bonds (distance) C4'-P energy: -53.154 bonds (distance) P-C4' energy: -52.199 flat angles C4'-P-C4' energy: -57.656 flat angles P-C4'-P energy: -41.742 tors. eta vs tors. theta energy: -81.538 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: 119 Temperature: 1.000000 Total energy: -853.742578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.742578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.742578 (E_RNA) where: Base-Base interactions energy: -585.637 where: short stacking energy: -254.778 Base-Backbone interact. energy: -1.763 local terms energy: -266.342443 where: bonds (distance) C4'-P energy: -52.922 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -58.874 flat angles P-C4'-P energy: -37.535 tors. eta vs tors. theta energy: -69.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -834.071870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.071870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.071870 (E_RNA) where: Base-Base interactions energy: -584.376 where: short stacking energy: -257.483 Base-Backbone interact. energy: 0.731 local terms energy: -250.427533 where: bonds (distance) C4'-P energy: -40.471 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -55.804 flat angles P-C4'-P energy: -40.977 tors. eta vs tors. theta energy: -68.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -846.225668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.225668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.225668 (E_RNA) where: Base-Base interactions energy: -574.077 where: short stacking energy: -253.509 Base-Backbone interact. energy: -0.343 local terms energy: -271.805694 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -65.588 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -74.064 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: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -741.413373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.413373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.413373 (E_RNA) where: Base-Base interactions energy: -517.245 where: short stacking energy: -216.349 Base-Backbone interact. energy: -2.648 local terms energy: -221.520415 where: bonds (distance) C4'-P energy: -35.443 bonds (distance) P-C4' energy: -50.986 flat angles C4'-P-C4' energy: -44.319 flat angles P-C4'-P energy: -34.493 tors. eta vs tors. theta energy: -56.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -594.956533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.956533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.956533 (E_RNA) where: Base-Base interactions energy: -376.521 where: short stacking energy: -171.398 Base-Backbone interact. energy: 1.925 local terms energy: -220.360533 where: bonds (distance) C4'-P energy: -48.768 bonds (distance) P-C4' energy: -49.954 flat angles C4'-P-C4' energy: -58.461 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -576.609828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.609828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.609828 (E_RNA) where: Base-Base interactions energy: -397.946 where: short stacking energy: -154.228 Base-Backbone interact. energy: -1.648 local terms energy: -177.015830 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -47.188 flat angles P-C4'-P energy: -21.667 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: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -449.640121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.640121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.640121 (E_RNA) where: Base-Base interactions energy: -279.325 where: short stacking energy: -135.036 Base-Backbone interact. energy: 3.274 local terms energy: -173.589170 where: bonds (distance) C4'-P energy: -49.162 bonds (distance) P-C4' energy: -50.954 flat angles C4'-P-C4' energy: -50.632 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -311.981963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.981963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.981963 (E_RNA) where: Base-Base interactions energy: -160.837 where: short stacking energy: -90.957 Base-Backbone interact. energy: -1.180 local terms energy: -149.965025 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -49.056 flat angles C4'-P-C4' energy: -42.874 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -3.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -953.998983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.998983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.998983 (E_RNA) where: Base-Base interactions energy: -675.806 where: short stacking energy: -272.777 Base-Backbone interact. energy: -1.033 local terms energy: -277.160279 where: bonds (distance) C4'-P energy: -53.821 bonds (distance) P-C4' energy: -52.577 flat angles C4'-P-C4' energy: -53.169 flat angles P-C4'-P energy: -38.240 tors. eta vs tors. theta energy: -79.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -921.040304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.040304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.040304 (E_RNA) where: Base-Base interactions energy: -646.436 where: short stacking energy: -298.413 Base-Backbone interact. energy: 0.338 local terms energy: -274.942894 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -54.281 flat angles C4'-P-C4' energy: -59.416 flat angles P-C4'-P energy: -35.107 tors. eta vs tors. theta energy: -84.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -872.729772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.729772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.729772 (E_RNA) where: Base-Base interactions energy: -607.877 where: short stacking energy: -271.620 Base-Backbone interact. energy: 0.013 local terms energy: -264.865357 where: bonds (distance) C4'-P energy: -50.255 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -56.816 flat angles P-C4'-P energy: -41.029 tors. eta vs tors. theta energy: -75.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -837.768225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.768225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.768225 (E_RNA) where: Base-Base interactions energy: -584.493 where: short stacking energy: -249.283 Base-Backbone interact. energy: -0.277 local terms energy: -252.997972 where: bonds (distance) C4'-P energy: -51.610 bonds (distance) P-C4' energy: -42.475 flat angles C4'-P-C4' energy: -55.671 flat angles P-C4'-P energy: -39.059 tors. eta vs tors. theta energy: -64.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -833.102621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.102621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.102621 (E_RNA) where: Base-Base interactions energy: -555.278 where: short stacking energy: -258.780 Base-Backbone interact. energy: -0.332 local terms energy: -277.492676 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -52.048 flat angles C4'-P-C4' energy: -61.350 flat angles P-C4'-P energy: -41.073 tors. eta vs tors. theta energy: -77.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -766.045388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.045388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.045388 (E_RNA) where: Base-Base interactions energy: -522.906 where: short stacking energy: -217.251 Base-Backbone interact. energy: -1.461 local terms energy: -241.678645 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -63.623 flat angles C4'-P-C4' energy: -49.277 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -62.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -599.219608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.219608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.219608 (E_RNA) where: Base-Base interactions energy: -391.419 where: short stacking energy: -169.751 Base-Backbone interact. energy: -0.770 local terms energy: -207.031166 where: bonds (distance) C4'-P energy: -51.522 bonds (distance) P-C4' energy: -53.618 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -583.966207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.966207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.966207 (E_RNA) where: Base-Base interactions energy: -377.035 where: short stacking energy: -161.784 Base-Backbone interact. energy: -0.647 local terms energy: -206.284333 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -47.409 flat angles P-C4'-P energy: -34.072 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: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -446.758421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.758421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.758421 (E_RNA) where: Base-Base interactions energy: -268.551 where: short stacking energy: -121.921 Base-Backbone interact. energy: -0.902 local terms energy: -177.305019 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -55.231 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -10.918 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: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -340.967594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.967594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.967594 (E_RNA) where: Base-Base interactions energy: -180.342 where: short stacking energy: -120.188 Base-Backbone interact. energy: -0.200 local terms energy: -160.425458 where: bonds (distance) C4'-P energy: -49.400 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -7.135 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: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -955.930172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.930172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.930172 (E_RNA) where: Base-Base interactions energy: -680.048 where: short stacking energy: -266.172 Base-Backbone interact. energy: -2.300 local terms energy: -273.581776 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -52.545 flat angles C4'-P-C4' energy: -62.817 flat angles P-C4'-P energy: -38.320 tors. eta vs tors. theta energy: -72.765 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: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -921.817905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.817905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.817905 (E_RNA) where: Base-Base interactions energy: -636.646 where: short stacking energy: -293.468 Base-Backbone interact. energy: -0.694 local terms energy: -284.478020 where: bonds (distance) C4'-P energy: -60.609 bonds (distance) P-C4' energy: -55.000 flat angles C4'-P-C4' energy: -58.092 flat angles P-C4'-P energy: -38.550 tors. eta vs tors. theta energy: -72.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -864.415796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.415796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.415796 (E_RNA) where: Base-Base interactions energy: -595.503 where: short stacking energy: -252.023 Base-Backbone interact. energy: -0.819 local terms energy: -268.093408 where: bonds (distance) C4'-P energy: -47.514 bonds (distance) P-C4' energy: -59.952 flat angles C4'-P-C4' energy: -52.473 flat angles P-C4'-P energy: -39.733 tors. eta vs tors. theta energy: -68.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -850.455322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.455322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.455322 (E_RNA) where: Base-Base interactions energy: -586.523 where: short stacking energy: -252.486 Base-Backbone interact. energy: -0.706 local terms energy: -263.226457 where: bonds (distance) C4'-P energy: -57.349 bonds (distance) P-C4' energy: -44.786 flat angles C4'-P-C4' energy: -55.607 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -72.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -818.218611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.218611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.218611 (E_RNA) where: Base-Base interactions energy: -567.710 where: short stacking energy: -260.350 Base-Backbone interact. energy: -0.511 local terms energy: -249.997727 where: bonds (distance) C4'-P energy: -44.757 bonds (distance) P-C4' energy: -49.763 flat angles C4'-P-C4' energy: -49.647 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -69.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -775.373355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.373355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.373355 (E_RNA) where: Base-Base interactions energy: -519.144 where: short stacking energy: -229.650 Base-Backbone interact. energy: -0.041 local terms energy: -256.187790 where: bonds (distance) C4'-P energy: -49.105 bonds (distance) P-C4' energy: -54.855 flat angles C4'-P-C4' energy: -54.134 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -64.715 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: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -594.859859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.859859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.859859 (E_RNA) where: Base-Base interactions energy: -404.326 where: short stacking energy: -170.981 Base-Backbone interact. energy: -1.980 local terms energy: -188.554053 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -48.831 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -33.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -567.840077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.840077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.840077 (E_RNA) where: Base-Base interactions energy: -375.013 where: short stacking energy: -152.781 Base-Backbone interact. energy: -0.386 local terms energy: -192.441041 where: bonds (distance) C4'-P energy: -33.788 bonds (distance) P-C4' energy: -49.594 flat angles C4'-P-C4' energy: -48.402 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -25.737 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: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -455.938036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.938036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.938036 (E_RNA) where: Base-Base interactions energy: -270.215 where: short stacking energy: -146.680 Base-Backbone interact. energy: 0.005 local terms energy: -185.727861 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -32.426 tors. eta vs tors. theta energy: -23.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -318.948024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.948024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.948024 (E_RNA) where: Base-Base interactions energy: -152.670 where: short stacking energy: -101.152 Base-Backbone interact. energy: 0.179 local terms energy: -166.456279 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -20.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -971.829154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.829154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.829154 (E_RNA) where: Base-Base interactions energy: -684.556 where: short stacking energy: -287.788 Base-Backbone interact. energy: 1.195 local terms energy: -288.468332 where: bonds (distance) C4'-P energy: -48.310 bonds (distance) P-C4' energy: -54.071 flat angles C4'-P-C4' energy: -67.287 flat angles P-C4'-P energy: -38.157 tors. eta vs tors. theta energy: -80.643 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: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -922.304736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.304736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.304736 (E_RNA) where: Base-Base interactions energy: -635.049 where: short stacking energy: -295.362 Base-Backbone interact. energy: -1.112 local terms energy: -286.143451 where: bonds (distance) C4'-P energy: -52.113 bonds (distance) P-C4' energy: -55.761 flat angles C4'-P-C4' energy: -57.281 flat angles P-C4'-P energy: -39.900 tors. eta vs tors. theta energy: -81.088 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: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -854.555657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.555657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.555657 (E_RNA) where: Base-Base interactions energy: -584.566 where: short stacking energy: -256.705 Base-Backbone interact. energy: -0.901 local terms energy: -269.088169 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -52.288 flat angles C4'-P-C4' energy: -53.627 flat angles P-C4'-P energy: -46.236 tors. eta vs tors. theta energy: -68.315 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: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -859.050493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.050493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.050493 (E_RNA) where: Base-Base interactions energy: -587.828 where: short stacking energy: -260.068 Base-Backbone interact. energy: -0.565 local terms energy: -270.657444 where: bonds (distance) C4'-P energy: -57.058 bonds (distance) P-C4' energy: -51.340 flat angles C4'-P-C4' energy: -58.182 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -69.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -801.273092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.273092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.273092 (E_RNA) where: Base-Base interactions energy: -559.970 where: short stacking energy: -231.822 Base-Backbone interact. energy: -1.139 local terms energy: -240.164280 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -56.168 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -65.889 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: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -796.234350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.234350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.234350 (E_RNA) where: Base-Base interactions energy: -554.151 where: short stacking energy: -242.956 Base-Backbone interact. energy: -0.386 local terms energy: -241.697796 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -59.456 flat angles P-C4'-P energy: -35.961 tors. eta vs tors. theta energy: -65.936 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: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -620.599274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.599274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.599274 (E_RNA) where: Base-Base interactions energy: -418.634 where: short stacking energy: -174.109 Base-Backbone interact. energy: -2.386 local terms energy: -199.579077 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -42.374 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -36.026 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: 122 Temperature: 1.250000 Total energy: -603.691008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.691008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.691008 (E_RNA) where: Base-Base interactions energy: -401.595 where: short stacking energy: -170.464 Base-Backbone interact. energy: -0.454 local terms energy: -201.642826 where: bonds (distance) C4'-P energy: -58.462 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -30.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -460.884799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.884799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.884799 (E_RNA) where: Base-Base interactions energy: -287.068 where: short stacking energy: -131.724 Base-Backbone interact. energy: 1.065 local terms energy: -174.881169 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -50.188 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -28.870 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: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -329.470062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.470062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.470062 (E_RNA) where: Base-Base interactions energy: -169.294 where: short stacking energy: -101.027 Base-Backbone interact. energy: 1.033 local terms energy: -161.209303 where: bonds (distance) C4'-P energy: -45.617 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -16.542 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: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -955.257330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.257330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.257330 (E_RNA) where: Base-Base interactions energy: -670.931 where: short stacking energy: -271.472 Base-Backbone interact. energy: 1.373 local terms energy: -285.699656 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -54.681 flat angles C4'-P-C4' energy: -60.474 flat angles P-C4'-P energy: -45.019 tors. eta vs tors. theta energy: -80.388 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: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -879.788993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.788993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.788993 (E_RNA) where: Base-Base interactions energy: -613.081 where: short stacking energy: -271.094 Base-Backbone interact. energy: -2.214 local terms energy: -264.494366 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -59.689 flat angles P-C4'-P energy: -41.336 tors. eta vs tors. theta energy: -71.036 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: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -895.196478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.196478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.196478 (E_RNA) where: Base-Base interactions energy: -623.363 where: short stacking energy: -280.328 Base-Backbone interact. energy: -1.380 local terms energy: -270.453338 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -51.084 flat angles C4'-P-C4' energy: -54.772 flat angles P-C4'-P energy: -37.546 tors. eta vs tors. theta energy: -81.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -857.263198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.263198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.263198 (E_RNA) where: Base-Base interactions energy: -601.647 where: short stacking energy: -265.488 Base-Backbone interact. energy: 0.232 local terms energy: -255.848597 where: bonds (distance) C4'-P energy: -48.444 bonds (distance) P-C4' energy: -48.552 flat angles C4'-P-C4' energy: -52.812 flat angles P-C4'-P energy: -37.033 tors. eta vs tors. theta energy: -69.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -805.554893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.554893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.554893 (E_RNA) where: Base-Base interactions energy: -552.519 where: short stacking energy: -232.029 Base-Backbone interact. energy: -1.531 local terms energy: -251.505064 where: bonds (distance) C4'-P energy: -53.258 bonds (distance) P-C4' energy: -51.755 flat angles C4'-P-C4' energy: -54.790 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -54.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -801.886239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.886239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.886239 (E_RNA) where: Base-Base interactions energy: -563.754 where: short stacking energy: -257.713 Base-Backbone interact. energy: 1.037 local terms energy: -239.169301 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -35.488 flat angles C4'-P-C4' energy: -54.651 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -70.527 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: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -615.040248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.040248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.040248 (E_RNA) where: Base-Base interactions energy: -406.257 where: short stacking energy: -175.487 Base-Backbone interact. energy: -0.087 local terms energy: -208.696158 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -50.231 flat angles P-C4'-P energy: -34.053 tors. eta vs tors. theta energy: -44.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -565.328505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.328505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.328505 (E_RNA) where: Base-Base interactions energy: -392.327 where: short stacking energy: -171.570 Base-Backbone interact. energy: 4.044 local terms energy: -177.045464 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -56.015 flat angles C4'-P-C4' energy: -40.306 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -25.346 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: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -424.361452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.361452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.361452 (E_RNA) where: Base-Base interactions energy: -239.329 where: short stacking energy: -131.696 Base-Backbone interact. energy: 3.175 local terms energy: -188.207608 where: bonds (distance) C4'-P energy: -50.419 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -37.733 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -30.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -334.378089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.378089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.378089 (E_RNA) where: Base-Base interactions energy: -176.606 where: short stacking energy: -104.734 Base-Backbone interact. energy: 1.272 local terms energy: -159.044307 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -51.508 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -10.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -967.082452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.082452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.082452 (E_RNA) where: Base-Base interactions energy: -672.665 where: short stacking energy: -278.960 Base-Backbone interact. energy: 0.410 local terms energy: -294.827388 where: bonds (distance) C4'-P energy: -54.323 bonds (distance) P-C4' energy: -52.844 flat angles C4'-P-C4' energy: -58.508 flat angles P-C4'-P energy: -45.866 tors. eta vs tors. theta energy: -83.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -881.880286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.880286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.880286 (E_RNA) where: Base-Base interactions energy: -621.474 where: short stacking energy: -266.721 Base-Backbone interact. energy: -3.580 local terms energy: -256.825950 where: bonds (distance) C4'-P energy: -50.772 bonds (distance) P-C4' energy: -40.486 flat angles C4'-P-C4' energy: -59.427 flat angles P-C4'-P energy: -43.056 tors. eta vs tors. theta energy: -63.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -885.187645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.187645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.187645 (E_RNA) where: Base-Base interactions energy: -608.851 where: short stacking energy: -286.205 Base-Backbone interact. energy: -1.342 local terms energy: -274.994637 where: bonds (distance) C4'-P energy: -47.486 bonds (distance) P-C4' energy: -52.016 flat angles C4'-P-C4' energy: -55.154 flat angles P-C4'-P energy: -35.942 tors. eta vs tors. theta energy: -84.397 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: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -822.147515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.147515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.147515 (E_RNA) where: Base-Base interactions energy: -561.800 where: short stacking energy: -244.042 Base-Backbone interact. energy: -0.152 local terms energy: -260.196319 where: bonds (distance) C4'-P energy: -49.718 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -59.784 flat angles P-C4'-P energy: -40.151 tors. eta vs tors. theta energy: -61.468 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: 124 Temperature: 1.100000 Total energy: -795.172169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.172169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.172169 (E_RNA) where: Base-Base interactions energy: -527.692 where: short stacking energy: -219.682 Base-Backbone interact. energy: -2.012 local terms energy: -265.468467 where: bonds (distance) C4'-P energy: -59.755 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -61.339 flat angles P-C4'-P energy: -42.515 tors. eta vs tors. theta energy: -55.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -815.776726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.776726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.776726 (E_RNA) where: Base-Base interactions energy: -564.258 where: short stacking energy: -261.715 Base-Backbone interact. energy: -1.232 local terms energy: -250.286979 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -59.944 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -65.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -627.042709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.042709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.042709 (E_RNA) where: Base-Base interactions energy: -430.011 where: short stacking energy: -184.242 Base-Backbone interact. energy: -0.526 local terms energy: -196.505201 where: bonds (distance) C4'-P energy: -47.867 bonds (distance) P-C4' energy: -47.041 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -569.570116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.570116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.570116 (E_RNA) where: Base-Base interactions energy: -359.667 where: short stacking energy: -145.298 Base-Backbone interact. energy: -0.340 local terms energy: -209.562573 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -55.227 flat angles C4'-P-C4' energy: -47.511 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -31.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -454.384686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.384686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.384686 (E_RNA) where: Base-Base interactions energy: -267.879 where: short stacking energy: -140.740 Base-Backbone interact. energy: -2.225 local terms energy: -184.279838 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -46.990 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -30.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -336.154501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.154501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.154501 (E_RNA) where: Base-Base interactions energy: -167.819 where: short stacking energy: -96.462 Base-Backbone interact. energy: -0.867 local terms energy: -167.468680 where: bonds (distance) C4'-P energy: -48.137 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -13.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -972.869882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.869882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.869882 (E_RNA) where: Base-Base interactions energy: -672.359 where: short stacking energy: -275.733 Base-Backbone interact. energy: -2.310 local terms energy: -298.201387 where: bonds (distance) C4'-P energy: -57.207 bonds (distance) P-C4' energy: -56.039 flat angles C4'-P-C4' energy: -59.423 flat angles P-C4'-P energy: -41.638 tors. eta vs tors. theta energy: -83.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -912.163310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.163310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.163310 (E_RNA) where: Base-Base interactions energy: -629.669 where: short stacking energy: -277.317 Base-Backbone interact. energy: 0.650 local terms energy: -283.143856 where: bonds (distance) C4'-P energy: -52.759 bonds (distance) P-C4' energy: -50.357 flat angles C4'-P-C4' energy: -56.458 flat angles P-C4'-P energy: -45.044 tors. eta vs tors. theta energy: -78.526 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: 3, replica: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -867.367533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.367533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.367533 (E_RNA) where: Base-Base interactions energy: -605.604 where: short stacking energy: -261.922 Base-Backbone interact. energy: -0.457 local terms energy: -261.306320 where: bonds (distance) C4'-P energy: -49.875 bonds (distance) P-C4' energy: -53.782 flat angles C4'-P-C4' energy: -54.989 flat angles P-C4'-P energy: -40.027 tors. eta vs tors. theta energy: -62.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -842.842270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.842270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.842270 (E_RNA) where: Base-Base interactions energy: -580.989 where: short stacking energy: -237.595 Base-Backbone interact. energy: 0.176 local terms energy: -262.029338 where: bonds (distance) C4'-P energy: -47.687 bonds (distance) P-C4' energy: -58.240 flat angles C4'-P-C4' energy: -54.592 flat angles P-C4'-P energy: -34.582 tors. eta vs tors. theta energy: -66.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -796.586204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.586204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.586204 (E_RNA) where: Base-Base interactions energy: -534.964 where: short stacking energy: -226.950 Base-Backbone interact. energy: 1.011 local terms energy: -262.632868 where: bonds (distance) C4'-P energy: -53.121 bonds (distance) P-C4' energy: -54.099 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -37.800 tors. eta vs tors. theta energy: -66.775 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: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -821.472738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.472738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.472738 (E_RNA) where: Base-Base interactions energy: -554.712 where: short stacking energy: -247.462 Base-Backbone interact. energy: 0.452 local terms energy: -267.212575 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -49.024 flat angles C4'-P-C4' energy: -62.051 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -77.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -645.619566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.619566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.619566 (E_RNA) where: Base-Base interactions energy: -426.394 where: short stacking energy: -192.487 Base-Backbone interact. energy: -0.964 local terms energy: -218.261250 where: bonds (distance) C4'-P energy: -45.067 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -47.452 tors. eta vs tors. theta energy: -48.419 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: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -588.156252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.156252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.156252 (E_RNA) where: Base-Base interactions energy: -368.317 where: short stacking energy: -159.791 Base-Backbone interact. energy: -1.056 local terms energy: -218.783324 where: bonds (distance) C4'-P energy: -47.923 bonds (distance) P-C4' energy: -56.705 flat angles C4'-P-C4' energy: -56.492 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -32.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -464.555334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.555334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.555334 (E_RNA) where: Base-Base interactions energy: -293.808 where: short stacking energy: -130.009 Base-Backbone interact. energy: 1.785 local terms energy: -172.533033 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -50.843 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -19.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -316.091166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.091166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.091166 (E_RNA) where: Base-Base interactions energy: -159.440 where: short stacking energy: -90.010 Base-Backbone interact. energy: 0.375 local terms energy: -157.026397 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -14.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -921.199183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.199183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.199183 (E_RNA) where: Base-Base interactions energy: -638.273 where: short stacking energy: -289.172 Base-Backbone interact. energy: -1.995 local terms energy: -280.931173 where: bonds (distance) C4'-P energy: -58.105 bonds (distance) P-C4' energy: -52.057 flat angles C4'-P-C4' energy: -50.601 flat angles P-C4'-P energy: -39.110 tors. eta vs tors. theta energy: -81.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -924.846852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.846852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.846852 (E_RNA) where: Base-Base interactions energy: -639.488 where: short stacking energy: -242.799 Base-Backbone interact. energy: -2.099 local terms energy: -283.259762 where: bonds (distance) C4'-P energy: -54.628 bonds (distance) P-C4' energy: -55.801 flat angles C4'-P-C4' energy: -57.258 flat angles P-C4'-P energy: -41.664 tors. eta vs tors. theta energy: -73.909 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: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -883.445084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.445084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.445084 (E_RNA) where: Base-Base interactions energy: -612.855 where: short stacking energy: -272.049 Base-Backbone interact. energy: 0.111 local terms energy: -270.701236 where: bonds (distance) C4'-P energy: -53.076 bonds (distance) P-C4' energy: -50.018 flat angles C4'-P-C4' energy: -60.788 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -71.061 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: 126 Temperature: 1.050000 Total energy: -807.965428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.965428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.965428 (E_RNA) where: Base-Base interactions energy: -565.331 where: short stacking energy: -226.093 Base-Backbone interact. energy: -2.044 local terms energy: -240.589781 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -53.153 flat angles C4'-P-C4' energy: -58.137 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -60.252 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: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -852.017806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.017806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.017806 (E_RNA) where: Base-Base interactions energy: -587.799 where: short stacking energy: -267.607 Base-Backbone interact. energy: -0.463 local terms energy: -263.756432 where: bonds (distance) C4'-P energy: -52.393 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -56.028 flat angles P-C4'-P energy: -37.650 tors. eta vs tors. theta energy: -76.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -770.263678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.263678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.263678 (E_RNA) where: Base-Base interactions energy: -524.162 where: short stacking energy: -234.049 Base-Backbone interact. energy: 0.363 local terms energy: -246.464195 where: bonds (distance) C4'-P energy: -39.466 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -58.567 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -74.391 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: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -630.715477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.715477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.715477 (E_RNA) where: Base-Base interactions energy: -398.187 where: short stacking energy: -167.806 Base-Backbone interact. energy: -1.041 local terms energy: -231.487332 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -55.276 flat angles C4'-P-C4' energy: -52.958 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -573.675292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.675292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.675292 (E_RNA) where: Base-Base interactions energy: -392.190 where: short stacking energy: -157.999 Base-Backbone interact. energy: 1.224 local terms energy: -182.709334 where: bonds (distance) C4'-P energy: -42.795 bonds (distance) P-C4' energy: -50.282 flat angles C4'-P-C4' energy: -42.895 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -25.822 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: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -478.131440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.131440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.131440 (E_RNA) where: Base-Base interactions energy: -290.055 where: short stacking energy: -142.631 Base-Backbone interact. energy: -1.265 local terms energy: -186.811378 where: bonds (distance) C4'-P energy: -43.712 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -34.819 tors. eta vs tors. theta energy: -19.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -352.813315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.813315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.813315 (E_RNA) where: Base-Base interactions energy: -200.842 where: short stacking energy: -110.030 Base-Backbone interact. energy: 0.124 local terms energy: -152.095660 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -10.465 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: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -931.828311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.828311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.828311 (E_RNA) where: Base-Base interactions energy: -652.359 where: short stacking energy: -293.400 Base-Backbone interact. energy: -0.641 local terms energy: -278.828328 where: bonds (distance) C4'-P energy: -52.407 bonds (distance) P-C4' energy: -52.201 flat angles C4'-P-C4' energy: -58.066 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -82.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -885.988585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.988585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.988585 (E_RNA) where: Base-Base interactions energy: -609.720 where: short stacking energy: -259.510 Base-Backbone interact. energy: -1.214 local terms energy: -275.055150 where: bonds (distance) C4'-P energy: -53.527 bonds (distance) P-C4' energy: -54.577 flat angles C4'-P-C4' energy: -55.171 flat angles P-C4'-P energy: -40.202 tors. eta vs tors. theta energy: -71.578 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: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -908.636760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.636760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.636760 (E_RNA) where: Base-Base interactions energy: -636.967 where: short stacking energy: -251.228 Base-Backbone interact. energy: -1.086 local terms energy: -270.583962 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -50.661 flat angles C4'-P-C4' energy: -61.610 flat angles P-C4'-P energy: -37.509 tors. eta vs tors. theta energy: -77.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -804.588808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.588808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.588808 (E_RNA) where: Base-Base interactions energy: -549.161 where: short stacking energy: -231.080 Base-Backbone interact. energy: -1.401 local terms energy: -254.027126 where: bonds (distance) C4'-P energy: -50.090 bonds (distance) P-C4' energy: -50.939 flat angles C4'-P-C4' energy: -56.895 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -61.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -844.461570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.461570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.461570 (E_RNA) where: Base-Base interactions energy: -569.415 where: short stacking energy: -251.452 Base-Backbone interact. energy: 3.812 local terms energy: -278.859097 where: bonds (distance) C4'-P energy: -56.875 bonds (distance) P-C4' energy: -54.034 flat angles C4'-P-C4' energy: -57.452 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -74.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -644.411886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.411886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.411886 (E_RNA) where: Base-Base interactions energy: -432.959 where: short stacking energy: -183.545 Base-Backbone interact. energy: -1.138 local terms energy: -210.314697 where: bonds (distance) C4'-P energy: -48.373 bonds (distance) P-C4' energy: -53.799 flat angles C4'-P-C4' energy: -46.601 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -40.607 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: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -768.513455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.513455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.513455 (E_RNA) where: Base-Base interactions energy: -530.140 where: short stacking energy: -205.616 Base-Backbone interact. energy: -0.747 local terms energy: -237.626020 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -47.627 flat angles C4'-P-C4' energy: -53.209 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -60.534 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: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -584.358074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.358074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.358074 (E_RNA) where: Base-Base interactions energy: -381.214 where: short stacking energy: -164.146 Base-Backbone interact. energy: -0.814 local terms energy: -202.330646 where: bonds (distance) C4'-P energy: -44.089 bonds (distance) P-C4' energy: -48.798 flat angles C4'-P-C4' energy: -45.097 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -37.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -466.672761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.672761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.672761 (E_RNA) where: Base-Base interactions energy: -292.665 where: short stacking energy: -141.694 Base-Backbone interact. energy: -1.383 local terms energy: -172.625410 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -36.262 flat angles C4'-P-C4' energy: -48.215 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -14.706 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: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -396.912711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.912711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.912711 (E_RNA) where: Base-Base interactions energy: -197.320 where: short stacking energy: -124.111 Base-Backbone interact. energy: 0.397 local terms energy: -199.989209 where: bonds (distance) C4'-P energy: -52.389 bonds (distance) P-C4' energy: -56.248 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -20.110 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: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -923.183283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.183283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.183283 (E_RNA) where: Base-Base interactions energy: -635.584 where: short stacking energy: -292.407 Base-Backbone interact. energy: 2.819 local terms energy: -290.418324 where: bonds (distance) C4'-P energy: -58.139 bonds (distance) P-C4' energy: -57.299 flat angles C4'-P-C4' energy: -55.698 flat angles P-C4'-P energy: -43.619 tors. eta vs tors. theta energy: -75.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -916.135812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.135812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.135812 (E_RNA) where: Base-Base interactions energy: -621.652 where: short stacking energy: -275.037 Base-Backbone interact. energy: -0.398 local terms energy: -294.085604 where: bonds (distance) C4'-P energy: -62.330 bonds (distance) P-C4' energy: -50.501 flat angles C4'-P-C4' energy: -57.475 flat angles P-C4'-P energy: -39.342 tors. eta vs tors. theta energy: -84.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -914.840258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.840258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.840258 (E_RNA) where: Base-Base interactions energy: -634.347 where: short stacking energy: -260.807 Base-Backbone interact. energy: -1.053 local terms energy: -279.440384 where: bonds (distance) C4'-P energy: -54.707 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -55.040 flat angles P-C4'-P energy: -40.348 tors. eta vs tors. theta energy: -81.438 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: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -811.138177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.138177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.138177 (E_RNA) where: Base-Base interactions energy: -561.755 where: short stacking energy: -238.290 Base-Backbone interact. energy: -2.950 local terms energy: -246.433136 where: bonds (distance) C4'-P energy: -48.835 bonds (distance) P-C4' energy: -46.236 flat angles C4'-P-C4' energy: -54.515 flat angles P-C4'-P energy: -36.632 tors. eta vs tors. theta energy: -60.214 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: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -821.930220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.930220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.930220 (E_RNA) where: Base-Base interactions energy: -552.169 where: short stacking energy: -259.714 Base-Backbone interact. energy: -1.288 local terms energy: -268.473391 where: bonds (distance) C4'-P energy: -52.569 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -57.984 flat angles P-C4'-P energy: -38.755 tors. eta vs tors. theta energy: -73.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -618.275190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.275190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.275190 (E_RNA) where: Base-Base interactions energy: -392.726 where: short stacking energy: -174.660 Base-Backbone interact. energy: -0.187 local terms energy: -225.362169 where: bonds (distance) C4'-P energy: -45.841 bonds (distance) P-C4' energy: -54.139 flat angles C4'-P-C4' energy: -54.448 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -733.594944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.594944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.594944 (E_RNA) where: Base-Base interactions energy: -497.572 where: short stacking energy: -227.034 Base-Backbone interact. energy: -0.454 local terms energy: -235.569737 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -41.745 tors. eta vs tors. theta energy: -55.756 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: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -578.954006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.954006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.954006 (E_RNA) where: Base-Base interactions energy: -393.869 where: short stacking energy: -163.600 Base-Backbone interact. energy: -0.551 local terms energy: -184.534658 where: bonds (distance) C4'-P energy: -41.199 bonds (distance) P-C4' energy: -41.956 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -37.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -496.066831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.066831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.066831 (E_RNA) where: Base-Base interactions energy: -310.190 where: short stacking energy: -160.082 Base-Backbone interact. energy: -1.084 local terms energy: -184.793530 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -56.445 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -20.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -316.838104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.838104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.838104 (E_RNA) where: Base-Base interactions energy: -163.978 where: short stacking energy: -90.803 Base-Backbone interact. energy: -0.953 local terms energy: -151.906896 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -50.466 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -1.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -911.222798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.222798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.222798 (E_RNA) where: Base-Base interactions energy: -642.371 where: short stacking energy: -274.892 Base-Backbone interact. energy: -2.058 local terms energy: -266.794205 where: bonds (distance) C4'-P energy: -53.850 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -55.949 flat angles P-C4'-P energy: -38.135 tors. eta vs tors. theta energy: -74.094 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: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -927.989243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.989243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.989243 (E_RNA) where: Base-Base interactions energy: -637.564 where: short stacking energy: -294.042 Base-Backbone interact. energy: -0.050 local terms energy: -290.376134 where: bonds (distance) C4'-P energy: -50.254 bonds (distance) P-C4' energy: -59.370 flat angles C4'-P-C4' energy: -58.914 flat angles P-C4'-P energy: -42.183 tors. eta vs tors. theta energy: -79.655 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: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -945.017106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.017106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.017106 (E_RNA) where: Base-Base interactions energy: -673.504 where: short stacking energy: -271.508 Base-Backbone interact. energy: -1.787 local terms energy: -269.726409 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -49.352 flat angles C4'-P-C4' energy: -60.991 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -78.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -826.887468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.887468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.887468 (E_RNA) where: Base-Base interactions energy: -576.931 where: short stacking energy: -247.185 Base-Backbone interact. energy: -1.749 local terms energy: -248.207458 where: bonds (distance) C4'-P energy: -48.604 bonds (distance) P-C4' energy: -46.285 flat angles C4'-P-C4' energy: -60.586 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -65.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -804.346897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.346897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.346897 (E_RNA) where: Base-Base interactions energy: -556.974 where: short stacking energy: -248.879 Base-Backbone interact. energy: -0.714 local terms energy: -246.659483 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -49.867 flat angles C4'-P-C4' energy: -55.578 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -65.186 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: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -749.311920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.311920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.311920 (E_RNA) where: Base-Base interactions energy: -508.937 where: short stacking energy: -220.822 Base-Backbone interact. energy: -1.221 local terms energy: -239.154630 where: bonds (distance) C4'-P energy: -49.038 bonds (distance) P-C4' energy: -53.737 flat angles C4'-P-C4' energy: -59.785 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -57.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -575.593867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.593867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.593867 (E_RNA) where: Base-Base interactions energy: -374.431 where: short stacking energy: -163.591 Base-Backbone interact. energy: 1.014 local terms energy: -202.177575 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -49.929 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -36.010 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: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -614.997478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.997478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.997478 (E_RNA) where: Base-Base interactions energy: -421.414 where: short stacking energy: -169.986 Base-Backbone interact. energy: -0.557 local terms energy: -193.026645 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -46.905 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -29.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -497.001906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.001906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.001906 (E_RNA) where: Base-Base interactions energy: -313.305 where: short stacking energy: -140.004 Base-Backbone interact. energy: -1.849 local terms energy: -181.847781 where: bonds (distance) C4'-P energy: -42.522 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -41.003 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -19.937 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: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -317.859997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.859997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.859997 (E_RNA) where: Base-Base interactions energy: -166.048 where: short stacking energy: -92.556 Base-Backbone interact. energy: -0.823 local terms energy: -150.989108 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -52.947 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -0.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -936.784814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.784814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.784814 (E_RNA) where: Base-Base interactions energy: -645.078 where: short stacking energy: -298.402 Base-Backbone interact. energy: -0.430 local terms energy: -291.277252 where: bonds (distance) C4'-P energy: -50.961 bonds (distance) P-C4' energy: -56.428 flat angles C4'-P-C4' energy: -61.562 flat angles P-C4'-P energy: -41.018 tors. eta vs tors. theta energy: -81.309 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: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -887.855501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.855501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.855501 (E_RNA) where: Base-Base interactions energy: -617.302 where: short stacking energy: -265.521 Base-Backbone interact. energy: 0.385 local terms energy: -270.938204 where: bonds (distance) C4'-P energy: -51.835 bonds (distance) P-C4' energy: -55.831 flat angles C4'-P-C4' energy: -58.832 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -69.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -924.082857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.082857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.082857 (E_RNA) where: Base-Base interactions energy: -651.175 where: short stacking energy: -260.380 Base-Backbone interact. energy: -1.889 local terms energy: -271.019606 where: bonds (distance) C4'-P energy: -50.450 bonds (distance) P-C4' energy: -53.047 flat angles C4'-P-C4' energy: -50.819 flat angles P-C4'-P energy: -35.865 tors. eta vs tors. theta energy: -80.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -818.370685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.370685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.370685 (E_RNA) where: Base-Base interactions energy: -560.868 where: short stacking energy: -222.553 Base-Backbone interact. energy: 1.398 local terms energy: -258.900121 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -52.690 flat angles C4'-P-C4' energy: -60.080 flat angles P-C4'-P energy: -39.314 tors. eta vs tors. theta energy: -64.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -815.864899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.864899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.864899 (E_RNA) where: Base-Base interactions energy: -543.771 where: short stacking energy: -256.995 Base-Backbone interact. energy: -1.028 local terms energy: -271.066003 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -57.541 flat angles C4'-P-C4' energy: -57.480 flat angles P-C4'-P energy: -36.607 tors. eta vs tors. theta energy: -74.181 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: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -777.071990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.071990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.071990 (E_RNA) where: Base-Base interactions energy: -542.643 where: short stacking energy: -245.058 Base-Backbone interact. energy: -0.103 local terms energy: -234.325273 where: bonds (distance) C4'-P energy: -47.652 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -53.589 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -61.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -634.611214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.611214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.611214 (E_RNA) where: Base-Base interactions energy: -439.362 where: short stacking energy: -179.922 Base-Backbone interact. energy: 1.810 local terms energy: -197.058945 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -48.952 flat angles C4'-P-C4' energy: -45.147 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: -28.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -559.328855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.328855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.328855 (E_RNA) where: Base-Base interactions energy: -352.899 where: short stacking energy: -151.236 Base-Backbone interact. energy: -0.852 local terms energy: -205.578024 where: bonds (distance) C4'-P energy: -47.143 bonds (distance) P-C4' energy: -58.141 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -23.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -531.019002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.019002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.019002 (E_RNA) where: Base-Base interactions energy: -335.491 where: short stacking energy: -156.556 Base-Backbone interact. energy: -1.174 local terms energy: -194.353386 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -52.268 flat angles C4'-P-C4' energy: -53.596 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -31.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -349.057898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.057898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.057898 (E_RNA) where: Base-Base interactions energy: -185.261 where: short stacking energy: -101.912 Base-Backbone interact. energy: 3.446 local terms energy: -167.242872 where: bonds (distance) C4'-P energy: -51.860 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -4.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -912.438475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.438475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.438475 (E_RNA) where: Base-Base interactions energy: -635.920 where: short stacking energy: -288.329 Base-Backbone interact. energy: 0.479 local terms energy: -276.997478 where: bonds (distance) C4'-P energy: -52.062 bonds (distance) P-C4' energy: -55.116 flat angles C4'-P-C4' energy: -60.046 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -74.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -934.562486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.562486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.562486 (E_RNA) where: Base-Base interactions energy: -656.002 where: short stacking energy: -263.553 Base-Backbone interact. energy: -0.371 local terms energy: -278.189050 where: bonds (distance) C4'-P energy: -55.351 bonds (distance) P-C4' energy: -47.997 flat angles C4'-P-C4' energy: -59.722 flat angles P-C4'-P energy: -37.174 tors. eta vs tors. theta energy: -77.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -888.036671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.036671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.036671 (E_RNA) where: Base-Base interactions energy: -616.622 where: short stacking energy: -255.226 Base-Backbone interact. energy: -1.168 local terms energy: -270.246252 where: bonds (distance) C4'-P energy: -50.202 bonds (distance) P-C4' energy: -55.097 flat angles C4'-P-C4' energy: -56.333 flat angles P-C4'-P energy: -44.790 tors. eta vs tors. theta energy: -63.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -847.044517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.044517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.044517 (E_RNA) where: Base-Base interactions energy: -580.293 where: short stacking energy: -259.621 Base-Backbone interact. energy: 0.714 local terms energy: -267.465461 where: bonds (distance) C4'-P energy: -52.070 bonds (distance) P-C4' energy: -47.490 flat angles C4'-P-C4' energy: -56.076 flat angles P-C4'-P energy: -44.612 tors. eta vs tors. theta energy: -67.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -798.082152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.082152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.082152 (E_RNA) where: Base-Base interactions energy: -541.016 where: short stacking energy: -215.799 Base-Backbone interact. energy: -2.396 local terms energy: -254.669932 where: bonds (distance) C4'-P energy: -56.108 bonds (distance) P-C4' energy: -52.362 flat angles C4'-P-C4' energy: -57.707 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -58.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -784.945988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.945988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.945988 (E_RNA) where: Base-Base interactions energy: -531.144 where: short stacking energy: -251.820 Base-Backbone interact. energy: -0.158 local terms energy: -253.643502 where: bonds (distance) C4'-P energy: -47.121 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -52.040 flat angles P-C4'-P energy: -45.090 tors. eta vs tors. theta energy: -67.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -597.552563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.552563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.552563 (E_RNA) where: Base-Base interactions energy: -380.478 where: short stacking energy: -164.272 Base-Backbone interact. energy: -1.434 local terms energy: -215.640479 where: bonds (distance) C4'-P energy: -50.508 bonds (distance) P-C4' energy: -56.003 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -40.678 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -573.445937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.445937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.445937 (E_RNA) where: Base-Base interactions energy: -366.434 where: short stacking energy: -158.861 Base-Backbone interact. energy: -0.666 local terms energy: -206.346392 where: bonds (distance) C4'-P energy: -48.065 bonds (distance) P-C4' energy: -61.579 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -25.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -515.721090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.721090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.721090 (E_RNA) where: Base-Base interactions energy: -345.374 where: short stacking energy: -161.596 Base-Backbone interact. energy: 2.123 local terms energy: -172.470040 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -34.544 flat angles C4'-P-C4' energy: -41.982 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -29.414 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: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -333.088687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.088687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.088687 (E_RNA) where: Base-Base interactions energy: -186.824 where: short stacking energy: -100.619 Base-Backbone interact. energy: 1.938 local terms energy: -148.202524 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -44.432 flat angles P-C4'-P energy: -20.328 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: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -964.859546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.859546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.859546 (E_RNA) where: Base-Base interactions energy: -672.887 where: short stacking energy: -270.612 Base-Backbone interact. energy: -1.817 local terms energy: -290.155931 where: bonds (distance) C4'-P energy: -63.004 bonds (distance) P-C4' energy: -40.948 flat angles C4'-P-C4' energy: -61.184 flat angles P-C4'-P energy: -38.031 tors. eta vs tors. theta energy: -86.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -894.434388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.434388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.434388 (E_RNA) where: Base-Base interactions energy: -619.854 where: short stacking energy: -270.248 Base-Backbone interact. energy: -0.594 local terms energy: -273.986661 where: bonds (distance) C4'-P energy: -52.169 bonds (distance) P-C4' energy: -49.521 flat angles C4'-P-C4' energy: -56.470 flat angles P-C4'-P energy: -38.767 tors. eta vs tors. theta energy: -77.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -863.848628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.848628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.848628 (E_RNA) where: Base-Base interactions energy: -611.495 where: short stacking energy: -266.266 Base-Backbone interact. energy: -1.113 local terms energy: -251.240492 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -55.188 flat angles C4'-P-C4' energy: -54.276 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -65.371 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: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -849.826412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.826412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.826412 (E_RNA) where: Base-Base interactions energy: -594.938 where: short stacking energy: -246.869 Base-Backbone interact. energy: -0.400 local terms energy: -254.489107 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -64.655 flat angles P-C4'-P energy: -39.558 tors. eta vs tors. theta energy: -70.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -803.598314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.598314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.598314 (E_RNA) where: Base-Base interactions energy: -565.268 where: short stacking energy: -234.175 Base-Backbone interact. energy: -1.216 local terms energy: -237.114284 where: bonds (distance) C4'-P energy: -51.970 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -63.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -749.395334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.395334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.395334 (E_RNA) where: Base-Base interactions energy: -522.804 where: short stacking energy: -213.325 Base-Backbone interact. energy: -0.537 local terms energy: -226.054014 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -51.066 flat angles C4'-P-C4' energy: -46.801 flat angles P-C4'-P energy: -34.831 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -585.480094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.480094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.480094 (E_RNA) where: Base-Base interactions energy: -400.433 where: short stacking energy: -176.017 Base-Backbone interact. energy: 1.169 local terms energy: -186.215894 where: bonds (distance) C4'-P energy: -47.394 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -51.509 flat angles P-C4'-P energy: -17.815 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: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -635.332036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.332036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.332036 (E_RNA) where: Base-Base interactions energy: -420.794 where: short stacking energy: -163.923 Base-Backbone interact. energy: 0.744 local terms energy: -215.281918 where: bonds (distance) C4'-P energy: -44.415 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -51.363 flat angles P-C4'-P energy: -36.139 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -488.523905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.523905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.523905 (E_RNA) where: Base-Base interactions energy: -301.566 where: short stacking energy: -147.495 Base-Backbone interact. energy: 0.460 local terms energy: -187.417127 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -45.307 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -20.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -317.291047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.291047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.291047 (E_RNA) where: Base-Base interactions energy: -154.775 where: short stacking energy: -88.222 Base-Backbone interact. energy: 0.841 local terms energy: -163.357489 where: bonds (distance) C4'-P energy: -47.883 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -5.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -975.218579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.218579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.218579 (E_RNA) where: Base-Base interactions energy: -675.981 where: short stacking energy: -276.728 Base-Backbone interact. energy: -2.906 local terms energy: -296.331655 where: bonds (distance) C4'-P energy: -51.756 bonds (distance) P-C4' energy: -58.140 flat angles C4'-P-C4' energy: -62.138 flat angles P-C4'-P energy: -45.109 tors. eta vs tors. theta energy: -79.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -905.323041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.323041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.323041 (E_RNA) where: Base-Base interactions energy: -627.525 where: short stacking energy: -267.516 Base-Backbone interact. energy: -1.691 local terms energy: -276.107485 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -54.211 flat angles C4'-P-C4' energy: -59.506 flat angles P-C4'-P energy: -38.778 tors. eta vs tors. theta energy: -80.641 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: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -865.564584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.564584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.564584 (E_RNA) where: Base-Base interactions energy: -588.087 where: short stacking energy: -264.195 Base-Backbone interact. energy: -1.241 local terms energy: -276.236419 where: bonds (distance) C4'-P energy: -50.624 bonds (distance) P-C4' energy: -56.784 flat angles C4'-P-C4' energy: -61.586 flat angles P-C4'-P energy: -36.842 tors. eta vs tors. theta energy: -70.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -821.570882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.570882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.570882 (E_RNA) where: Base-Base interactions energy: -583.843 where: short stacking energy: -245.220 Base-Backbone interact. energy: -2.532 local terms energy: -235.196365 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -51.097 flat angles C4'-P-C4' energy: -55.870 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -818.904992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.904992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.904992 (E_RNA) where: Base-Base interactions energy: -566.265 where: short stacking energy: -230.039 Base-Backbone interact. energy: -0.724 local terms energy: -251.916431 where: bonds (distance) C4'-P energy: -55.927 bonds (distance) P-C4' energy: -54.669 flat angles C4'-P-C4' energy: -56.582 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -58.174 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: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -757.497688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.497688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.497688 (E_RNA) where: Base-Base interactions energy: -507.933 where: short stacking energy: -231.409 Base-Backbone interact. energy: -0.695 local terms energy: -248.870242 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -51.120 flat angles C4'-P-C4' energy: -57.150 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -62.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -605.017164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.017164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.017164 (E_RNA) where: Base-Base interactions energy: -406.613 where: short stacking energy: -149.616 Base-Backbone interact. energy: -0.421 local terms energy: -197.983210 where: bonds (distance) C4'-P energy: -51.249 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -28.931 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: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -525.377816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.377816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.377816 (E_RNA) where: Base-Base interactions energy: -349.679 where: short stacking energy: -143.970 Base-Backbone interact. energy: -1.467 local terms energy: -174.232093 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -42.560 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -33.669 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: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -526.826402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.826402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.826402 (E_RNA) where: Base-Base interactions energy: -343.338 where: short stacking energy: -162.662 Base-Backbone interact. energy: 0.432 local terms energy: -183.920991 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -39.778 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -33.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -357.838655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.838655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.838655 (E_RNA) where: Base-Base interactions energy: -196.222 where: short stacking energy: -130.369 Base-Backbone interact. energy: 2.456 local terms energy: -164.072523 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -36.382 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -26.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -923.176987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.176987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.176987 (E_RNA) where: Base-Base interactions energy: -628.428 where: short stacking energy: -274.918 Base-Backbone interact. energy: -0.816 local terms energy: -293.933714 where: bonds (distance) C4'-P energy: -52.543 bonds (distance) P-C4' energy: -61.537 flat angles C4'-P-C4' energy: -64.904 flat angles P-C4'-P energy: -36.986 tors. eta vs tors. theta energy: -77.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -945.734318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.734318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.734318 (E_RNA) where: Base-Base interactions energy: -661.515 where: short stacking energy: -271.511 Base-Backbone interact. energy: -1.290 local terms energy: -282.929180 where: bonds (distance) C4'-P energy: -53.293 bonds (distance) P-C4' energy: -51.488 flat angles C4'-P-C4' energy: -60.956 flat angles P-C4'-P energy: -37.123 tors. eta vs tors. theta energy: -80.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -858.586958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.586958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.586958 (E_RNA) where: Base-Base interactions energy: -600.655 where: short stacking energy: -265.614 Base-Backbone interact. energy: -1.489 local terms energy: -256.442881 where: bonds (distance) C4'-P energy: -43.449 bonds (distance) P-C4' energy: -54.952 flat angles C4'-P-C4' energy: -49.895 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -70.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -814.083464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.083464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.083464 (E_RNA) where: Base-Base interactions energy: -561.182 where: short stacking energy: -233.054 Base-Backbone interact. energy: -0.689 local terms energy: -252.212697 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -53.564 flat angles C4'-P-C4' energy: -53.986 flat angles P-C4'-P energy: -35.000 tors. eta vs tors. theta energy: -63.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -788.783255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.783255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.783255 (E_RNA) where: Base-Base interactions energy: -557.561 where: short stacking energy: -251.255 Base-Backbone interact. energy: -1.593 local terms energy: -229.629291 where: bonds (distance) C4'-P energy: -38.496 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -55.539 flat angles P-C4'-P energy: -38.478 tors. eta vs tors. theta energy: -59.122 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: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -799.476360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.476360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.476360 (E_RNA) where: Base-Base interactions energy: -553.950 where: short stacking energy: -214.544 Base-Backbone interact. energy: -1.304 local terms energy: -244.221709 where: bonds (distance) C4'-P energy: -49.932 bonds (distance) P-C4' energy: -43.190 flat angles C4'-P-C4' energy: -63.351 flat angles P-C4'-P energy: -36.856 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -580.333836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.333836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.333836 (E_RNA) where: Base-Base interactions energy: -390.421 where: short stacking energy: -167.832 Base-Backbone interact. energy: -1.831 local terms energy: -188.081796 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -44.838 flat angles C4'-P-C4' energy: -52.566 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -34.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -554.601224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.601224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.601224 (E_RNA) where: Base-Base interactions energy: -352.127 where: short stacking energy: -154.544 Base-Backbone interact. energy: -0.805 local terms energy: -201.668976 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -48.472 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -28.285 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: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -499.612056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.612056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.612056 (E_RNA) where: Base-Base interactions energy: -322.478 where: short stacking energy: -149.021 Base-Backbone interact. energy: 1.449 local terms energy: -178.582741 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -37.224 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -28.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -329.204408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.204408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.204408 (E_RNA) where: Base-Base interactions energy: -186.415 where: short stacking energy: -119.942 Base-Backbone interact. energy: -0.333 local terms energy: -142.456419 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -45.772 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -13.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -933.688348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.688348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.688348 (E_RNA) where: Base-Base interactions energy: -639.900 where: short stacking energy: -282.525 Base-Backbone interact. energy: -0.747 local terms energy: -293.041563 where: bonds (distance) C4'-P energy: -53.206 bonds (distance) P-C4' energy: -57.284 flat angles C4'-P-C4' energy: -62.191 flat angles P-C4'-P energy: -41.197 tors. eta vs tors. theta energy: -79.163 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: 135 Temperature: 0.950000 Total energy: -951.933923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.933923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.933923 (E_RNA) where: Base-Base interactions energy: -668.390 where: short stacking energy: -273.690 Base-Backbone interact. energy: -0.007 local terms energy: -283.536037 where: bonds (distance) C4'-P energy: -49.217 bonds (distance) P-C4' energy: -50.615 flat angles C4'-P-C4' energy: -63.115 flat angles P-C4'-P energy: -44.790 tors. eta vs tors. theta energy: -75.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -870.035035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.035035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.035035 (E_RNA) where: Base-Base interactions energy: -606.374 where: short stacking energy: -275.242 Base-Backbone interact. energy: -1.155 local terms energy: -262.505191 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -57.052 flat angles C4'-P-C4' energy: -55.037 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -70.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -820.718209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.718209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.718209 (E_RNA) where: Base-Base interactions energy: -572.142 where: short stacking energy: -236.707 Base-Backbone interact. energy: -1.578 local terms energy: -246.998337 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -50.577 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -64.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -791.866835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.866835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.866835 (E_RNA) where: Base-Base interactions energy: -542.177 where: short stacking energy: -252.381 Base-Backbone interact. energy: 1.027 local terms energy: -250.717421 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -52.364 flat angles C4'-P-C4' energy: -55.984 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -64.741 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: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -779.709327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.709327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.709327 (E_RNA) where: Base-Base interactions energy: -531.388 where: short stacking energy: -221.980 Base-Backbone interact. energy: -1.577 local terms energy: -246.744454 where: bonds (distance) C4'-P energy: -49.217 bonds (distance) P-C4' energy: -51.439 flat angles C4'-P-C4' energy: -49.269 flat angles P-C4'-P energy: -38.148 tors. eta vs tors. theta energy: -58.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -599.435086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.435086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.435086 (E_RNA) where: Base-Base interactions energy: -400.616 where: short stacking energy: -149.101 Base-Backbone interact. energy: -1.162 local terms energy: -197.657330 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -42.279 flat angles C4'-P-C4' energy: -58.696 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -19.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -529.354374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.354374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.354374 (E_RNA) where: Base-Base interactions energy: -338.607 where: short stacking energy: -162.826 Base-Backbone interact. energy: -0.601 local terms energy: -190.146056 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -53.826 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -33.997 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: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -541.812786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.812786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.812786 (E_RNA) where: Base-Base interactions energy: -364.632 where: short stacking energy: -157.120 Base-Backbone interact. energy: -0.898 local terms energy: -176.282187 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -29.953 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: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -316.845449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.845449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.845449 (E_RNA) where: Base-Base interactions energy: -156.472 where: short stacking energy: -90.798 Base-Backbone interact. energy: -0.209 local terms energy: -160.164659 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -51.175 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -6.204 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: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -968.913432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.913432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.913432 (E_RNA) where: Base-Base interactions energy: -664.808 where: short stacking energy: -271.011 Base-Backbone interact. energy: -2.426 local terms energy: -301.679650 where: bonds (distance) C4'-P energy: -62.883 bonds (distance) P-C4' energy: -56.577 flat angles C4'-P-C4' energy: -59.262 flat angles P-C4'-P energy: -44.101 tors. eta vs tors. theta energy: -78.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -902.713811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.713811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.713811 (E_RNA) where: Base-Base interactions energy: -623.415 where: short stacking energy: -286.324 Base-Backbone interact. energy: -0.016 local terms energy: -279.283711 where: bonds (distance) C4'-P energy: -60.773 bonds (distance) P-C4' energy: -51.027 flat angles C4'-P-C4' energy: -60.975 flat angles P-C4'-P energy: -35.720 tors. eta vs tors. theta energy: -70.789 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: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -863.351130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.351130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.351130 (E_RNA) where: Base-Base interactions energy: -591.340 where: short stacking energy: -245.089 Base-Backbone interact. energy: -1.069 local terms energy: -270.942288 where: bonds (distance) C4'-P energy: -51.043 bonds (distance) P-C4' energy: -54.122 flat angles C4'-P-C4' energy: -61.084 flat angles P-C4'-P energy: -41.815 tors. eta vs tors. theta energy: -62.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -808.276760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.276760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.276760 (E_RNA) where: Base-Base interactions energy: -567.296 where: short stacking energy: -225.389 Base-Backbone interact. energy: -1.377 local terms energy: -239.603675 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -53.532 flat angles P-C4'-P energy: -39.021 tors. eta vs tors. theta energy: -56.533 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: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -767.530504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.530504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.530504 (E_RNA) where: Base-Base interactions energy: -546.855 where: short stacking energy: -228.800 Base-Backbone interact. energy: -1.996 local terms energy: -218.679420 where: bonds (distance) C4'-P energy: -40.072 bonds (distance) P-C4' energy: -49.982 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -37.767 tors. eta vs tors. theta energy: -53.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -790.216511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.216511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.216511 (E_RNA) where: Base-Base interactions energy: -541.869 where: short stacking energy: -254.652 Base-Backbone interact. energy: 4.258 local terms energy: -252.606230 where: bonds (distance) C4'-P energy: -50.867 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -56.737 flat angles P-C4'-P energy: -38.600 tors. eta vs tors. theta energy: -63.020 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: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -588.214795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.214795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.214795 (E_RNA) where: Base-Base interactions energy: -393.155 where: short stacking energy: -154.701 Base-Backbone interact. energy: -1.821 local terms energy: -193.239216 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -56.579 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -28.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -509.878857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.878857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.878857 (E_RNA) where: Base-Base interactions energy: -332.609 where: short stacking energy: -163.370 Base-Backbone interact. energy: -0.066 local terms energy: -177.204768 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -30.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -528.563854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.563854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.563854 (E_RNA) where: Base-Base interactions energy: -344.854 where: short stacking energy: -143.391 Base-Backbone interact. energy: -1.876 local terms energy: -181.833748 where: bonds (distance) C4'-P energy: -49.634 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -32.426 tors. eta vs tors. theta energy: -19.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -353.445970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.445970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.445970 (E_RNA) where: Base-Base interactions energy: -184.134 where: short stacking energy: -112.166 Base-Backbone interact. energy: 1.323 local terms energy: -170.635117 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -47.128 flat angles P-C4'-P energy: -19.939 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: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -972.632479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.632479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.632479 (E_RNA) where: Base-Base interactions energy: -680.520 where: short stacking energy: -273.104 Base-Backbone interact. energy: -2.756 local terms energy: -289.356555 where: bonds (distance) C4'-P energy: -58.761 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -56.699 flat angles P-C4'-P energy: -41.449 tors. eta vs tors. theta energy: -82.333 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: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -906.614293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.614293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.614293 (E_RNA) where: Base-Base interactions energy: -642.055 where: short stacking energy: -292.161 Base-Backbone interact. energy: -0.735 local terms energy: -263.824663 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -55.809 flat angles P-C4'-P energy: -40.823 tors. eta vs tors. theta energy: -75.743 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: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -875.866950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.866950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.866950 (E_RNA) where: Base-Base interactions energy: -602.299 where: short stacking energy: -274.976 Base-Backbone interact. energy: -0.065 local terms energy: -273.503014 where: bonds (distance) C4'-P energy: -54.655 bonds (distance) P-C4' energy: -55.139 flat angles C4'-P-C4' energy: -52.263 flat angles P-C4'-P energy: -36.751 tors. eta vs tors. theta energy: -74.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -812.234881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.234881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.234881 (E_RNA) where: Base-Base interactions energy: -563.184 where: short stacking energy: -250.746 Base-Backbone interact. energy: -0.051 local terms energy: -248.999114 where: bonds (distance) C4'-P energy: -53.241 bonds (distance) P-C4' energy: -50.311 flat angles C4'-P-C4' energy: -51.130 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -60.950 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: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -796.691214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.691214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.691214 (E_RNA) where: Base-Base interactions energy: -564.510 where: short stacking energy: -231.343 Base-Backbone interact. energy: -2.329 local terms energy: -229.852205 where: bonds (distance) C4'-P energy: -48.473 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -57.969 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -776.051787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.051787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.051787 (E_RNA) where: Base-Base interactions energy: -532.852 where: short stacking energy: -229.461 Base-Backbone interact. energy: -1.772 local terms energy: -241.427966 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -51.652 flat angles C4'-P-C4' energy: -57.526 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -58.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -599.704354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.704354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.704354 (E_RNA) where: Base-Base interactions energy: -398.139 where: short stacking energy: -170.605 Base-Backbone interact. energy: -0.278 local terms energy: -201.287703 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -32.755 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: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -568.229397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.229397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.229397 (E_RNA) where: Base-Base interactions energy: -370.771 where: short stacking energy: -147.154 Base-Backbone interact. energy: 0.240 local terms energy: -197.698246 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -52.011 flat angles C4'-P-C4' energy: -51.426 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -25.087 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: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -485.825477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.825477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.825477 (E_RNA) where: Base-Base interactions energy: -281.741 where: short stacking energy: -127.738 Base-Backbone interact. energy: -1.018 local terms energy: -203.067128 where: bonds (distance) C4'-P energy: -52.655 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -52.705 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -15.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -309.590733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.590733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.590733 (E_RNA) where: Base-Base interactions energy: -142.352 where: short stacking energy: -72.987 Base-Backbone interact. energy: 1.417 local terms energy: -168.655344 where: bonds (distance) C4'-P energy: -44.691 bonds (distance) P-C4' energy: -56.955 flat angles C4'-P-C4' energy: -46.398 flat angles P-C4'-P energy: -21.682 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: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -926.747303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.747303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.747303 (E_RNA) where: Base-Base interactions energy: -627.870 where: short stacking energy: -277.142 Base-Backbone interact. energy: 0.997 local terms energy: -299.874128 where: bonds (distance) C4'-P energy: -60.870 bonds (distance) P-C4' energy: -60.025 flat angles C4'-P-C4' energy: -58.496 flat angles P-C4'-P energy: -43.038 tors. eta vs tors. theta energy: -77.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -946.745440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.745440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.745440 (E_RNA) where: Base-Base interactions energy: -673.787 where: short stacking energy: -278.040 Base-Backbone interact. energy: 0.371 local terms energy: -273.329916 where: bonds (distance) C4'-P energy: -45.532 bonds (distance) P-C4' energy: -52.970 flat angles C4'-P-C4' energy: -48.184 flat angles P-C4'-P energy: -45.692 tors. eta vs tors. theta energy: -80.952 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: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -884.953048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.953048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.953048 (E_RNA) where: Base-Base interactions energy: -597.485 where: short stacking energy: -287.276 Base-Backbone interact. energy: -0.572 local terms energy: -286.896619 where: bonds (distance) C4'-P energy: -52.694 bonds (distance) P-C4' energy: -55.718 flat angles C4'-P-C4' energy: -53.287 flat angles P-C4'-P energy: -45.737 tors. eta vs tors. theta energy: -79.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -841.098485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.098485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.098485 (E_RNA) where: Base-Base interactions energy: -581.908 where: short stacking energy: -236.016 Base-Backbone interact. energy: -2.594 local terms energy: -256.596022 where: bonds (distance) C4'-P energy: -43.963 bonds (distance) P-C4' energy: -51.844 flat angles C4'-P-C4' energy: -55.456 flat angles P-C4'-P energy: -42.837 tors. eta vs tors. theta energy: -62.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -798.483226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.483226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.483226 (E_RNA) where: Base-Base interactions energy: -550.775 where: short stacking energy: -238.989 Base-Backbone interact. energy: -1.233 local terms energy: -246.474736 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -50.003 flat angles C4'-P-C4' energy: -63.549 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -58.003 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: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -747.451329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.451329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.451329 (E_RNA) where: Base-Base interactions energy: -501.115 where: short stacking energy: -206.974 Base-Backbone interact. energy: -0.316 local terms energy: -246.020873 where: bonds (distance) C4'-P energy: -50.220 bonds (distance) P-C4' energy: -51.284 flat angles C4'-P-C4' energy: -56.704 flat angles P-C4'-P energy: -37.643 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -612.617505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.617505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.617505 (E_RNA) where: Base-Base interactions energy: -405.560 where: short stacking energy: -168.564 Base-Backbone interact. energy: -1.789 local terms energy: -205.268393 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -53.143 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -33.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -543.782063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.782063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.782063 (E_RNA) where: Base-Base interactions energy: -356.701 where: short stacking energy: -155.514 Base-Backbone interact. energy: -1.358 local terms energy: -185.722712 where: bonds (distance) C4'-P energy: -47.917 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -51.578 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -27.258 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: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -467.578056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.578056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.578056 (E_RNA) where: Base-Base interactions energy: -272.332 where: short stacking energy: -145.317 Base-Backbone interact. energy: -0.656 local terms energy: -194.589635 where: bonds (distance) C4'-P energy: -39.882 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -48.776 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -25.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -333.779730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.779730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.779730 (E_RNA) where: Base-Base interactions energy: -171.483 where: short stacking energy: -112.372 Base-Backbone interact. energy: -0.416 local terms energy: -161.881201 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -11.473 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: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -920.267895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.267895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.267895 (E_RNA) where: Base-Base interactions energy: -626.505 where: short stacking energy: -286.980 Base-Backbone interact. energy: -1.669 local terms energy: -292.094274 where: bonds (distance) C4'-P energy: -52.071 bonds (distance) P-C4' energy: -60.264 flat angles C4'-P-C4' energy: -59.556 flat angles P-C4'-P energy: -40.157 tors. eta vs tors. theta energy: -80.047 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: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -890.327272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.327272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.327272 (E_RNA) where: Base-Base interactions energy: -601.280 where: short stacking energy: -262.648 Base-Backbone interact. energy: -1.184 local terms energy: -287.863973 where: bonds (distance) C4'-P energy: -51.041 bonds (distance) P-C4' energy: -59.280 flat angles C4'-P-C4' energy: -64.415 flat angles P-C4'-P energy: -45.792 tors. eta vs tors. theta energy: -67.336 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: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -921.277544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.277544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.277544 (E_RNA) where: Base-Base interactions energy: -640.827 where: short stacking energy: -240.944 Base-Backbone interact. energy: -0.769 local terms energy: -279.681556 where: bonds (distance) C4'-P energy: -48.533 bonds (distance) P-C4' energy: -50.962 flat angles C4'-P-C4' energy: -60.558 flat angles P-C4'-P energy: -42.461 tors. eta vs tors. theta energy: -77.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -848.185699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.185699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.185699 (E_RNA) where: Base-Base interactions energy: -590.109 where: short stacking energy: -240.812 Base-Backbone interact. energy: 2.444 local terms energy: -260.521575 where: bonds (distance) C4'-P energy: -51.846 bonds (distance) P-C4' energy: -46.749 flat angles C4'-P-C4' energy: -54.866 flat angles P-C4'-P energy: -43.028 tors. eta vs tors. theta energy: -64.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -797.763918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.763918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.763918 (E_RNA) where: Base-Base interactions energy: -554.056 where: short stacking energy: -230.750 Base-Backbone interact. energy: -2.467 local terms energy: -241.241694 where: bonds (distance) C4'-P energy: -52.136 bonds (distance) P-C4' energy: -54.237 flat angles C4'-P-C4' energy: -61.312 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -51.614 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: 139 Temperature: 1.150000 Total energy: -750.188175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.188175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.188175 (E_RNA) where: Base-Base interactions energy: -501.960 where: short stacking energy: -224.003 Base-Backbone interact. energy: 1.208 local terms energy: -249.436048 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -56.080 flat angles P-C4'-P energy: -42.441 tors. eta vs tors. theta energy: -56.547 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: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -637.055045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.055045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.055045 (E_RNA) where: Base-Base interactions energy: -428.818 where: short stacking energy: -175.816 Base-Backbone interact. energy: -1.390 local terms energy: -206.847567 where: bonds (distance) C4'-P energy: -47.898 bonds (distance) P-C4' energy: -54.592 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -33.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -561.098499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.098499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.098499 (E_RNA) where: Base-Base interactions energy: -346.535 where: short stacking energy: -160.161 Base-Backbone interact. energy: -0.049 local terms energy: -214.514420 where: bonds (distance) C4'-P energy: -51.943 bonds (distance) P-C4' energy: -51.500 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -441.185203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.185203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.185203 (E_RNA) where: Base-Base interactions energy: -246.291 where: short stacking energy: -116.684 Base-Backbone interact. energy: -1.315 local terms energy: -193.578667 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -56.268 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -28.469 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: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -345.122416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.122416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.122416 (E_RNA) where: Base-Base interactions energy: -176.234 where: short stacking energy: -107.688 Base-Backbone interact. energy: -0.090 local terms energy: -168.797765 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -40.892 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -13.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -941.275361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.275361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.275361 (E_RNA) where: Base-Base interactions energy: -653.366 where: short stacking energy: -289.910 Base-Backbone interact. energy: -2.998 local terms energy: -284.911125 where: bonds (distance) C4'-P energy: -57.423 bonds (distance) P-C4' energy: -49.751 flat angles C4'-P-C4' energy: -63.770 flat angles P-C4'-P energy: -36.007 tors. eta vs tors. theta energy: -77.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -880.195304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.195304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.195304 (E_RNA) where: Base-Base interactions energy: -599.477 where: short stacking energy: -273.058 Base-Backbone interact. energy: -1.220 local terms energy: -279.498140 where: bonds (distance) C4'-P energy: -47.915 bonds (distance) P-C4' energy: -51.749 flat angles C4'-P-C4' energy: -63.669 flat angles P-C4'-P energy: -39.370 tors. eta vs tors. theta energy: -76.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -926.120534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.120534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.120534 (E_RNA) where: Base-Base interactions energy: -654.562 where: short stacking energy: -262.399 Base-Backbone interact. energy: -0.464 local terms energy: -271.093829 where: bonds (distance) C4'-P energy: -48.120 bonds (distance) P-C4' energy: -47.695 flat angles C4'-P-C4' energy: -63.871 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -74.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -828.820170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.820170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.820170 (E_RNA) where: Base-Base interactions energy: -576.678 where: short stacking energy: -229.040 Base-Backbone interact. energy: -0.744 local terms energy: -251.397979 where: bonds (distance) C4'-P energy: -56.858 bonds (distance) P-C4' energy: -48.570 flat angles C4'-P-C4' energy: -49.294 flat angles P-C4'-P energy: -42.931 tors. eta vs tors. theta energy: -53.744 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: 140 Temperature: 1.100000 Total energy: -788.138132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.138132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.138132 (E_RNA) where: Base-Base interactions energy: -533.880 where: short stacking energy: -247.211 Base-Backbone interact. energy: -0.974 local terms energy: -253.284690 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -57.563 flat angles C4'-P-C4' energy: -61.735 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -63.699 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: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -791.629255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.629255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.629255 (E_RNA) where: Base-Base interactions energy: -553.311 where: short stacking energy: -224.053 Base-Backbone interact. energy: -0.027 local terms energy: -238.291727 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -55.483 flat angles P-C4'-P energy: -39.779 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -655.229876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.229876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.229876 (E_RNA) where: Base-Base interactions energy: -429.359 where: short stacking energy: -165.286 Base-Backbone interact. energy: -1.190 local terms energy: -224.680925 where: bonds (distance) C4'-P energy: -46.742 bonds (distance) P-C4' energy: -54.429 flat angles C4'-P-C4' energy: -55.734 flat angles P-C4'-P energy: -38.556 tors. eta vs tors. theta energy: -29.220 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: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -599.184857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.184857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.184857 (E_RNA) where: Base-Base interactions energy: -404.611 where: short stacking energy: -182.633 Base-Backbone interact. energy: 0.638 local terms energy: -195.211006 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -39.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -418.408892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.408892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.408892 (E_RNA) where: Base-Base interactions energy: -248.876 where: short stacking energy: -139.984 Base-Backbone interact. energy: -0.630 local terms energy: -168.903436 where: bonds (distance) C4'-P energy: -55.206 bonds (distance) P-C4' energy: -49.962 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -6.888 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: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -337.144827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.144827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.144827 (E_RNA) where: Base-Base interactions energy: -164.679 where: short stacking energy: -104.799 Base-Backbone interact. energy: -1.621 local terms energy: -170.844695 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -40.325 flat angles C4'-P-C4' energy: -39.271 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -17.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -929.253097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.253097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.253097 (E_RNA) where: Base-Base interactions energy: -649.378 where: short stacking energy: -289.039 Base-Backbone interact. energy: -0.148 local terms energy: -279.726533 where: bonds (distance) C4'-P energy: -50.451 bonds (distance) P-C4' energy: -51.674 flat angles C4'-P-C4' energy: -65.890 flat angles P-C4'-P energy: -36.611 tors. eta vs tors. theta energy: -75.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -931.190827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.190827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.190827 (E_RNA) where: Base-Base interactions energy: -650.191 where: short stacking energy: -265.196 Base-Backbone interact. energy: -0.631 local terms energy: -280.368914 where: bonds (distance) C4'-P energy: -51.930 bonds (distance) P-C4' energy: -55.119 flat angles C4'-P-C4' energy: -57.154 flat angles P-C4'-P energy: -39.798 tors. eta vs tors. theta energy: -76.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -861.532103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.532103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.532103 (E_RNA) where: Base-Base interactions energy: -605.945 where: short stacking energy: -257.467 Base-Backbone interact. energy: -0.681 local terms energy: -254.906580 where: bonds (distance) C4'-P energy: -47.171 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -55.802 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: -67.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -819.602718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.602718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.602718 (E_RNA) where: Base-Base interactions energy: -557.022 where: short stacking energy: -270.427 Base-Backbone interact. energy: -0.839 local terms energy: -261.741784 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -54.054 flat angles C4'-P-C4' energy: -59.130 flat angles P-C4'-P energy: -43.047 tors. eta vs tors. theta energy: -59.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -854.444711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.444711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.444711 (E_RNA) where: Base-Base interactions energy: -591.567 where: short stacking energy: -227.465 Base-Backbone interact. energy: -3.144 local terms energy: -259.733174 where: bonds (distance) C4'-P energy: -50.207 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -58.486 flat angles P-C4'-P energy: -43.647 tors. eta vs tors. theta energy: -62.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -783.258749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.258749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.258749 (E_RNA) where: Base-Base interactions energy: -565.385 where: short stacking energy: -226.226 Base-Backbone interact. energy: -0.950 local terms energy: -216.923465 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -50.490 flat angles C4'-P-C4' energy: -53.432 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -45.995 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: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -626.720831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.720831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.720831 (E_RNA) where: Base-Base interactions energy: -407.169 where: short stacking energy: -164.940 Base-Backbone interact. energy: -2.247 local terms energy: -217.304329 where: bonds (distance) C4'-P energy: -55.681 bonds (distance) P-C4' energy: -48.211 flat angles C4'-P-C4' energy: -47.642 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -35.301 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: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -631.669107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.669107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.669107 (E_RNA) where: Base-Base interactions energy: -433.487 where: short stacking energy: -181.860 Base-Backbone interact. energy: 0.565 local terms energy: -198.747207 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -35.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -431.154385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.154385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.154385 (E_RNA) where: Base-Base interactions energy: -258.597 where: short stacking energy: -140.348 Base-Backbone interact. energy: -0.931 local terms energy: -171.626379 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -41.044 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -17.276 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: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -324.888968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.888968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.888968 (E_RNA) where: Base-Base interactions energy: -151.843 where: short stacking energy: -87.404 Base-Backbone interact. energy: -0.337 local terms energy: -172.709341 where: bonds (distance) C4'-P energy: -36.283 bonds (distance) P-C4' energy: -50.306 flat angles C4'-P-C4' energy: -37.562 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -14.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -925.969469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.969469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.969469 (E_RNA) where: Base-Base interactions energy: -635.980 where: short stacking energy: -284.480 Base-Backbone interact. energy: -1.559 local terms energy: -288.430446 where: bonds (distance) C4'-P energy: -58.021 bonds (distance) P-C4' energy: -51.021 flat angles C4'-P-C4' energy: -59.912 flat angles P-C4'-P energy: -42.971 tors. eta vs tors. theta energy: -76.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -919.257908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.257908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.257908 (E_RNA) where: Base-Base interactions energy: -637.055 where: short stacking energy: -252.038 Base-Backbone interact. energy: -0.963 local terms energy: -281.240384 where: bonds (distance) C4'-P energy: -54.270 bonds (distance) P-C4' energy: -61.650 flat angles C4'-P-C4' energy: -52.045 flat angles P-C4'-P energy: -42.268 tors. eta vs tors. theta energy: -71.006 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: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -892.714097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.714097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.714097 (E_RNA) where: Base-Base interactions energy: -609.918 where: short stacking energy: -272.699 Base-Backbone interact. energy: -0.526 local terms energy: -282.270762 where: bonds (distance) C4'-P energy: -50.529 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -60.056 flat angles P-C4'-P energy: -43.420 tors. eta vs tors. theta energy: -79.534 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: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -809.880416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.880416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.880416 (E_RNA) where: Base-Base interactions energy: -558.596 where: short stacking energy: -242.741 Base-Backbone interact. energy: 2.259 local terms energy: -253.542579 where: bonds (distance) C4'-P energy: -51.546 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -53.091 flat angles P-C4'-P energy: -40.720 tors. eta vs tors. theta energy: -58.978 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: 142 Temperature: 1.100000 Total energy: -808.887782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.887782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.887782 (E_RNA) where: Base-Base interactions energy: -565.362 where: short stacking energy: -228.031 Base-Backbone interact. energy: -0.747 local terms energy: -242.778765 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -60.487 flat angles C4'-P-C4' energy: -52.804 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -60.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -790.038961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.038961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.038961 (E_RNA) where: Base-Base interactions energy: -559.232 where: short stacking energy: -225.800 Base-Backbone interact. energy: -1.623 local terms energy: -229.183899 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -51.122 flat angles C4'-P-C4' energy: -45.393 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -60.165 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: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -611.433995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.433995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.433995 (E_RNA) where: Base-Base interactions energy: -415.398 where: short stacking energy: -179.633 Base-Backbone interact. energy: 1.932 local terms energy: -197.967755 where: bonds (distance) C4'-P energy: -48.809 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -584.810152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.810152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.810152 (E_RNA) where: Base-Base interactions energy: -378.188 where: short stacking energy: -170.017 Base-Backbone interact. energy: -0.613 local terms energy: -206.008476 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -51.648 flat angles C4'-P-C4' energy: -50.447 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -32.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -402.856669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.856669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.856669 (E_RNA) where: Base-Base interactions energy: -239.842 where: short stacking energy: -132.509 Base-Backbone interact. energy: 1.500 local terms energy: -164.514511 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -51.153 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -15.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -354.632001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.632001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.632001 (E_RNA) where: Base-Base interactions energy: -195.188 where: short stacking energy: -114.470 Base-Backbone interact. energy: 1.843 local terms energy: -161.287026 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -49.595 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -9.775 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: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -932.772957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.772957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.772957 (E_RNA) where: Base-Base interactions energy: -640.800 where: short stacking energy: -281.726 Base-Backbone interact. energy: -0.743 local terms energy: -291.230305 where: bonds (distance) C4'-P energy: -53.546 bonds (distance) P-C4' energy: -51.409 flat angles C4'-P-C4' energy: -61.387 flat angles P-C4'-P energy: -45.252 tors. eta vs tors. theta energy: -79.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -916.684313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.684313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.684313 (E_RNA) where: Base-Base interactions energy: -638.667 where: short stacking energy: -252.781 Base-Backbone interact. energy: -1.734 local terms energy: -276.282986 where: bonds (distance) C4'-P energy: -57.443 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -55.398 flat angles P-C4'-P energy: -43.714 tors. eta vs tors. theta energy: -75.512 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: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -878.003691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.003691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.003691 (E_RNA) where: Base-Base interactions energy: -581.367 where: short stacking energy: -259.875 Base-Backbone interact. energy: -0.860 local terms energy: -295.776936 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -52.109 flat angles C4'-P-C4' energy: -63.124 flat angles P-C4'-P energy: -51.209 tors. eta vs tors. theta energy: -81.507 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: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -854.162847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.162847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.162847 (E_RNA) where: Base-Base interactions energy: -615.120 where: short stacking energy: -230.292 Base-Backbone interact. energy: -2.454 local terms energy: -236.588866 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -54.039 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -57.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -762.471259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.471259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.471259 (E_RNA) where: Base-Base interactions energy: -530.941 where: short stacking energy: -206.536 Base-Backbone interact. energy: 0.028 local terms energy: -231.558159 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -48.527 flat angles C4'-P-C4' energy: -58.680 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -753.721702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.721702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.721702 (E_RNA) where: Base-Base interactions energy: -509.637 where: short stacking energy: -209.696 Base-Backbone interact. energy: -2.205 local terms energy: -241.878851 where: bonds (distance) C4'-P energy: -52.319 bonds (distance) P-C4' energy: -53.149 flat angles C4'-P-C4' energy: -50.408 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -55.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -533.193948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.193948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.193948 (E_RNA) where: Base-Base interactions energy: -348.350 where: short stacking energy: -150.885 Base-Backbone interact. energy: 0.493 local terms energy: -185.336764 where: bonds (distance) C4'-P energy: -49.230 bonds (distance) P-C4' energy: -37.170 flat angles C4'-P-C4' energy: -51.118 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -22.960 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: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -641.263650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.263650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.263650 (E_RNA) where: Base-Base interactions energy: -434.028 where: short stacking energy: -194.978 Base-Backbone interact. energy: -0.997 local terms energy: -206.239086 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -51.408 flat angles C4'-P-C4' energy: -43.135 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -410.860038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.860038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.860038 (E_RNA) where: Base-Base interactions energy: -247.434 where: short stacking energy: -131.572 Base-Backbone interact. energy: 0.705 local terms energy: -164.131018 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -37.612 flat angles C4'-P-C4' energy: -49.724 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -12.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -334.423656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.423656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.423656 (E_RNA) where: Base-Base interactions energy: -178.159 where: short stacking energy: -104.857 Base-Backbone interact. energy: -2.038 local terms energy: -154.226329 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -47.025 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -12.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -944.802871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.802871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.802871 (E_RNA) where: Base-Base interactions energy: -648.803 where: short stacking energy: -279.939 Base-Backbone interact. energy: -2.418 local terms energy: -293.581642 where: bonds (distance) C4'-P energy: -50.539 bonds (distance) P-C4' energy: -60.253 flat angles C4'-P-C4' energy: -59.905 flat angles P-C4'-P energy: -37.337 tors. eta vs tors. theta energy: -85.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -927.562248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.562248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.562248 (E_RNA) where: Base-Base interactions energy: -632.565 where: short stacking energy: -282.030 Base-Backbone interact. energy: -2.587 local terms energy: -292.410581 where: bonds (distance) C4'-P energy: -49.055 bonds (distance) P-C4' energy: -62.278 flat angles C4'-P-C4' energy: -62.289 flat angles P-C4'-P energy: -38.961 tors. eta vs tors. theta energy: -79.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -866.502189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.502189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.502189 (E_RNA) where: Base-Base interactions energy: -573.543 where: short stacking energy: -281.250 Base-Backbone interact. energy: -0.645 local terms energy: -292.313884 where: bonds (distance) C4'-P energy: -53.198 bonds (distance) P-C4' energy: -53.813 flat angles C4'-P-C4' energy: -63.048 flat angles P-C4'-P energy: -41.459 tors. eta vs tors. theta energy: -80.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -839.927722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.927722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.927722 (E_RNA) where: Base-Base interactions energy: -607.150 where: short stacking energy: -224.548 Base-Backbone interact. energy: -1.417 local terms energy: -231.360093 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -52.017 flat angles C4'-P-C4' energy: -43.519 flat angles P-C4'-P energy: -40.575 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -800.662066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.662066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.662066 (E_RNA) where: Base-Base interactions energy: -530.393 where: short stacking energy: -226.142 Base-Backbone interact. energy: -1.585 local terms energy: -268.683769 where: bonds (distance) C4'-P energy: -49.385 bonds (distance) P-C4' energy: -57.266 flat angles C4'-P-C4' energy: -50.213 flat angles P-C4'-P energy: -45.358 tors. eta vs tors. theta energy: -66.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -740.193072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.193072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.193072 (E_RNA) where: Base-Base interactions energy: -501.799 where: short stacking energy: -223.816 Base-Backbone interact. energy: 0.782 local terms energy: -239.176475 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -48.358 flat angles P-C4'-P energy: -44.258 tors. eta vs tors. theta energy: -57.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -689.749217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.749217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.749217 (E_RNA) where: Base-Base interactions energy: -459.189 where: short stacking energy: -211.027 Base-Backbone interact. energy: 0.318 local terms energy: -230.878462 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -58.612 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -61.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -506.378600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.378600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.378600 (E_RNA) where: Base-Base interactions energy: -310.879 where: short stacking energy: -121.327 Base-Backbone interact. energy: -1.832 local terms energy: -193.667352 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -60.277 flat angles C4'-P-C4' energy: -41.300 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -19.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -417.650578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.650578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.650578 (E_RNA) where: Base-Base interactions energy: -244.053 where: short stacking energy: -131.487 Base-Backbone interact. energy: -0.830 local terms energy: -172.767963 where: bonds (distance) C4'-P energy: -47.765 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -18.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -349.169653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.169653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.169653 (E_RNA) where: Base-Base interactions energy: -187.332 where: short stacking energy: -106.071 Base-Backbone interact. energy: -0.099 local terms energy: -161.738914 where: bonds (distance) C4'-P energy: -47.204 bonds (distance) P-C4' energy: -38.154 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -19.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -941.956299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.956299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.956299 (E_RNA) where: Base-Base interactions energy: -657.282 where: short stacking energy: -267.763 Base-Backbone interact. energy: -2.763 local terms energy: -281.911510 where: bonds (distance) C4'-P energy: -53.014 bonds (distance) P-C4' energy: -57.432 flat angles C4'-P-C4' energy: -53.311 flat angles P-C4'-P energy: -37.166 tors. eta vs tors. theta energy: -80.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -910.417097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.417097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.417097 (E_RNA) where: Base-Base interactions energy: -632.603 where: short stacking energy: -279.368 Base-Backbone interact. energy: 0.137 local terms energy: -277.950739 where: bonds (distance) C4'-P energy: -53.924 bonds (distance) P-C4' energy: -54.692 flat angles C4'-P-C4' energy: -65.025 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -74.581 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: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -892.708135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.708135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.708135 (E_RNA) where: Base-Base interactions energy: -602.848 where: short stacking energy: -271.151 Base-Backbone interact. energy: -0.529 local terms energy: -289.330934 where: bonds (distance) C4'-P energy: -56.264 bonds (distance) P-C4' energy: -59.480 flat angles C4'-P-C4' energy: -60.346 flat angles P-C4'-P energy: -42.186 tors. eta vs tors. theta energy: -71.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -857.170904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.170904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.170904 (E_RNA) where: Base-Base interactions energy: -607.206 where: short stacking energy: -248.596 Base-Backbone interact. energy: -1.110 local terms energy: -248.855391 where: bonds (distance) C4'-P energy: -54.435 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -58.560 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -58.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -788.739833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.739833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.739833 (E_RNA) where: Base-Base interactions energy: -547.806 where: short stacking energy: -230.661 Base-Backbone interact. energy: 3.311 local terms energy: -244.244325 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -51.466 flat angles C4'-P-C4' energy: -49.858 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -64.068 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: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -772.900190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.900190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.900190 (E_RNA) where: Base-Base interactions energy: -522.481 where: short stacking energy: -217.898 Base-Backbone interact. energy: -1.759 local terms energy: -248.659502 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -56.761 flat angles C4'-P-C4' energy: -55.506 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -62.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -687.225197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.225197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.225197 (E_RNA) where: Base-Base interactions energy: -457.920 where: short stacking energy: -193.428 Base-Backbone interact. energy: -0.014 local terms energy: -229.291332 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -48.822 flat angles C4'-P-C4' energy: -62.730 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -47.107 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: 8, replica: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -521.247450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.247450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.247450 (E_RNA) where: Base-Base interactions energy: -330.254 where: short stacking energy: -144.879 Base-Backbone interact. energy: -0.756 local terms energy: -190.237295 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -51.375 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -25.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -407.882409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.882409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.882409 (E_RNA) where: Base-Base interactions energy: -260.162 where: short stacking energy: -133.687 Base-Backbone interact. energy: -0.851 local terms energy: -146.869880 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -37.606 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -10.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -345.179267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.179267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.179267 (E_RNA) where: Base-Base interactions energy: -195.821 where: short stacking energy: -110.742 Base-Backbone interact. energy: 1.356 local terms energy: -150.714307 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -42.321 flat angles C4'-P-C4' energy: -38.073 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -2.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -933.275853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.275853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.275853 (E_RNA) where: Base-Base interactions energy: -653.189 where: short stacking energy: -267.269 Base-Backbone interact. energy: -0.661 local terms energy: -279.425696 where: bonds (distance) C4'-P energy: -49.795 bonds (distance) P-C4' energy: -51.028 flat angles C4'-P-C4' energy: -58.077 flat angles P-C4'-P energy: -41.268 tors. eta vs tors. theta energy: -79.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -916.323710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.323710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.323710 (E_RNA) where: Base-Base interactions energy: -628.535 where: short stacking energy: -278.524 Base-Backbone interact. energy: -1.512 local terms energy: -286.276948 where: bonds (distance) C4'-P energy: -57.162 bonds (distance) P-C4' energy: -50.962 flat angles C4'-P-C4' energy: -63.119 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -81.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -881.847549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.847549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.847549 (E_RNA) where: Base-Base interactions energy: -604.391 where: short stacking energy: -244.427 Base-Backbone interact. energy: -2.212 local terms energy: -275.244803 where: bonds (distance) C4'-P energy: -53.629 bonds (distance) P-C4' energy: -55.746 flat angles C4'-P-C4' energy: -59.461 flat angles P-C4'-P energy: -42.968 tors. eta vs tors. theta energy: -63.440 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: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -846.118532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.118532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.118532 (E_RNA) where: Base-Base interactions energy: -585.795 where: short stacking energy: -265.397 Base-Backbone interact. energy: 0.533 local terms energy: -260.856782 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -50.888 flat angles C4'-P-C4' energy: -55.857 flat angles P-C4'-P energy: -37.077 tors. eta vs tors. theta energy: -72.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -795.701234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.701234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.701234 (E_RNA) where: Base-Base interactions energy: -558.560 where: short stacking energy: -230.878 Base-Backbone interact. energy: 3.715 local terms energy: -240.856569 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -47.297 flat angles C4'-P-C4' energy: -58.412 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -64.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -730.626952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.626952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.626952 (E_RNA) where: Base-Base interactions energy: -510.722 where: short stacking energy: -199.484 Base-Backbone interact. energy: -0.825 local terms energy: -219.079595 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -54.694 flat angles P-C4'-P energy: -42.341 tors. eta vs tors. theta energy: -45.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -732.518359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.518359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.518359 (E_RNA) where: Base-Base interactions energy: -496.648 where: short stacking energy: -213.913 Base-Backbone interact. energy: -0.136 local terms energy: -235.733774 where: bonds (distance) C4'-P energy: -41.158 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -54.354 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -59.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -512.692553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.692553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.692553 (E_RNA) where: Base-Base interactions energy: -325.489 where: short stacking energy: -145.631 Base-Backbone interact. energy: -1.519 local terms energy: -185.684413 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -52.056 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -21.081 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: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -474.149009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.149009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.149009 (E_RNA) where: Base-Base interactions energy: -304.173 where: short stacking energy: -127.724 Base-Backbone interact. energy: -0.715 local terms energy: -169.261089 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -55.361 flat angles C4'-P-C4' energy: -46.721 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -7.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -337.164830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.164830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.164830 (E_RNA) where: Base-Base interactions energy: -171.370 where: short stacking energy: -84.689 Base-Backbone interact. energy: 0.449 local terms energy: -166.243581 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -35.743 tors. eta vs tors. theta energy: -7.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -929.393232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.393232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.393232 (E_RNA) where: Base-Base interactions energy: -651.306 where: short stacking energy: -255.017 Base-Backbone interact. energy: 0.562 local terms energy: -278.648443 where: bonds (distance) C4'-P energy: -53.820 bonds (distance) P-C4' energy: -56.375 flat angles C4'-P-C4' energy: -57.826 flat angles P-C4'-P energy: -37.920 tors. eta vs tors. theta energy: -72.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -900.519176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.519176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.519176 (E_RNA) where: Base-Base interactions energy: -628.347 where: short stacking energy: -256.299 Base-Backbone interact. energy: -1.546 local terms energy: -270.625797 where: bonds (distance) C4'-P energy: -55.381 bonds (distance) P-C4' energy: -52.383 flat angles C4'-P-C4' energy: -60.124 flat angles P-C4'-P energy: -43.495 tors. eta vs tors. theta energy: -59.244 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: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -871.301783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.301783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.301783 (E_RNA) where: Base-Base interactions energy: -590.656 where: short stacking energy: -269.814 Base-Backbone interact. energy: -1.209 local terms energy: -279.436757 where: bonds (distance) C4'-P energy: -55.151 bonds (distance) P-C4' energy: -51.840 flat angles C4'-P-C4' energy: -59.072 flat angles P-C4'-P energy: -37.604 tors. eta vs tors. theta energy: -75.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -831.721333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.721333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.721333 (E_RNA) where: Base-Base interactions energy: -568.287 where: short stacking energy: -250.630 Base-Backbone interact. energy: -1.230 local terms energy: -262.204689 where: bonds (distance) C4'-P energy: -50.065 bonds (distance) P-C4' energy: -47.310 flat angles C4'-P-C4' energy: -54.162 flat angles P-C4'-P energy: -38.707 tors. eta vs tors. theta energy: -71.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -840.228661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.228661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.228661 (E_RNA) where: Base-Base interactions energy: -573.492 where: short stacking energy: -268.526 Base-Backbone interact. energy: -0.865 local terms energy: -265.871434 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -58.772 flat angles P-C4'-P energy: -46.702 tors. eta vs tors. theta energy: -66.593 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: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -744.707901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.707901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.707901 (E_RNA) where: Base-Base interactions energy: -498.206 where: short stacking energy: -221.862 Base-Backbone interact. energy: 1.785 local terms energy: -248.286508 where: bonds (distance) C4'-P energy: -49.155 bonds (distance) P-C4' energy: -51.159 flat angles C4'-P-C4' energy: -56.753 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -60.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -685.850361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.850361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.850361 (E_RNA) where: Base-Base interactions energy: -467.186 where: short stacking energy: -189.394 Base-Backbone interact. energy: -0.953 local terms energy: -217.711791 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -50.390 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -509.062045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.062045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.062045 (E_RNA) where: Base-Base interactions energy: -321.269 where: short stacking energy: -152.501 Base-Backbone interact. energy: -2.255 local terms energy: -185.538326 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -59.884 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -18.603 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: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -452.424568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.424568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.424568 (E_RNA) where: Base-Base interactions energy: -287.381 where: short stacking energy: -128.456 Base-Backbone interact. energy: -0.723 local terms energy: -164.319882 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -36.939 flat angles C4'-P-C4' energy: -40.023 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -13.915 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: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -340.638241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.638241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.638241 (E_RNA) where: Base-Base interactions energy: -167.901 where: short stacking energy: -96.628 Base-Backbone interact. energy: 3.219 local terms energy: -175.956364 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -48.692 flat angles C4'-P-C4' energy: -49.057 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -6.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -911.667219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.667219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.667219 (E_RNA) where: Base-Base interactions energy: -637.718 where: short stacking energy: -269.948 Base-Backbone interact. energy: -2.110 local terms energy: -271.839060 where: bonds (distance) C4'-P energy: -50.189 bonds (distance) P-C4' energy: -57.514 flat angles C4'-P-C4' energy: -51.924 flat angles P-C4'-P energy: -37.185 tors. eta vs tors. theta energy: -75.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -909.883662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.883662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.883662 (E_RNA) where: Base-Base interactions energy: -637.281 where: short stacking energy: -265.274 Base-Backbone interact. energy: -0.630 local terms energy: -271.972407 where: bonds (distance) C4'-P energy: -53.501 bonds (distance) P-C4' energy: -46.264 flat angles C4'-P-C4' energy: -52.395 flat angles P-C4'-P energy: -44.002 tors. eta vs tors. theta energy: -75.810 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: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -883.493754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.493754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.493754 (E_RNA) where: Base-Base interactions energy: -628.199 where: short stacking energy: -272.840 Base-Backbone interact. energy: -0.980 local terms energy: -254.315544 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -49.887 flat angles C4'-P-C4' energy: -49.098 flat angles P-C4'-P energy: -38.391 tors. eta vs tors. theta energy: -72.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -824.755931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.755931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.755931 (E_RNA) where: Base-Base interactions energy: -571.006 where: short stacking energy: -254.906 Base-Backbone interact. energy: -1.850 local terms energy: -251.900140 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -50.535 flat angles C4'-P-C4' energy: -60.806 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -71.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -771.800508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.800508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.800508 (E_RNA) where: Base-Base interactions energy: -526.094 where: short stacking energy: -236.329 Base-Backbone interact. energy: -1.072 local terms energy: -244.634933 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -49.930 flat angles C4'-P-C4' energy: -57.597 flat angles P-C4'-P energy: -40.398 tors. eta vs tors. theta energy: -64.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -783.768251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.768251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.768251 (E_RNA) where: Base-Base interactions energy: -543.604 where: short stacking energy: -226.417 Base-Backbone interact. energy: -2.336 local terms energy: -237.828594 where: bonds (distance) C4'-P energy: -53.877 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -53.520 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -56.487 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: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -684.246469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.246469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.246469 (E_RNA) where: Base-Base interactions energy: -481.544 where: short stacking energy: -200.583 Base-Backbone interact. energy: -0.356 local terms energy: -202.346833 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -50.945 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -518.310487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.310487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.310487 (E_RNA) where: Base-Base interactions energy: -312.161 where: short stacking energy: -134.643 Base-Backbone interact. energy: -1.634 local terms energy: -204.515734 where: bonds (distance) C4'-P energy: -51.034 bonds (distance) P-C4' energy: -55.331 flat angles C4'-P-C4' energy: -44.819 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -14.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -449.614583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.614583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.614583 (E_RNA) where: Base-Base interactions energy: -278.232 where: short stacking energy: -135.899 Base-Backbone interact. energy: -0.856 local terms energy: -170.526201 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -42.074 flat angles P-C4'-P energy: -22.873 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: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -331.871494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.871494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.871494 (E_RNA) where: Base-Base interactions energy: -176.066 where: short stacking energy: -98.746 Base-Backbone interact. energy: -1.468 local terms energy: -154.337418 where: bonds (distance) C4'-P energy: -44.220 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -6.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -937.199476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.199476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.199476 (E_RNA) where: Base-Base interactions energy: -665.087 where: short stacking energy: -258.890 Base-Backbone interact. energy: -0.451 local terms energy: -271.662372 where: bonds (distance) C4'-P energy: -48.050 bonds (distance) P-C4' energy: -52.857 flat angles C4'-P-C4' energy: -62.420 flat angles P-C4'-P energy: -41.762 tors. eta vs tors. theta energy: -66.573 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: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -915.972455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.972455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.972455 (E_RNA) where: Base-Base interactions energy: -642.510 where: short stacking energy: -239.042 Base-Backbone interact. energy: 0.127 local terms energy: -273.590167 where: bonds (distance) C4'-P energy: -52.723 bonds (distance) P-C4' energy: -53.271 flat angles C4'-P-C4' energy: -54.320 flat angles P-C4'-P energy: -41.918 tors. eta vs tors. theta energy: -71.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -875.355259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.355259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.355259 (E_RNA) where: Base-Base interactions energy: -581.661 where: short stacking energy: -267.481 Base-Backbone interact. energy: -1.874 local terms energy: -291.820091 where: bonds (distance) C4'-P energy: -56.881 bonds (distance) P-C4' energy: -55.428 flat angles C4'-P-C4' energy: -54.739 flat angles P-C4'-P energy: -44.088 tors. eta vs tors. theta energy: -80.683 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: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -806.954469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.954469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.954469 (E_RNA) where: Base-Base interactions energy: -535.218 where: short stacking energy: -237.203 Base-Backbone interact. energy: -1.884 local terms energy: -269.852163 where: bonds (distance) C4'-P energy: -53.634 bonds (distance) P-C4' energy: -59.537 flat angles C4'-P-C4' energy: -54.060 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -76.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -801.654501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.654501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.654501 (E_RNA) where: Base-Base interactions energy: -546.577 where: short stacking energy: -234.094 Base-Backbone interact. energy: -2.067 local terms energy: -253.010595 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -43.451 flat angles C4'-P-C4' energy: -55.088 flat angles P-C4'-P energy: -42.880 tors. eta vs tors. theta energy: -66.254 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: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -801.182686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.182686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.182686 (E_RNA) where: Base-Base interactions energy: -563.648 where: short stacking energy: -254.219 Base-Backbone interact. energy: 0.258 local terms energy: -237.792555 where: bonds (distance) C4'-P energy: -47.704 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -51.507 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -66.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -669.421693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.421693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.421693 (E_RNA) where: Base-Base interactions energy: -433.058 where: short stacking energy: -195.665 Base-Backbone interact. energy: -1.325 local terms energy: -235.038889 where: bonds (distance) C4'-P energy: -60.277 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -45.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -488.912941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.912941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.912941 (E_RNA) where: Base-Base interactions energy: -300.378 where: short stacking energy: -155.051 Base-Backbone interact. energy: -0.210 local terms energy: -188.325200 where: bonds (distance) C4'-P energy: -49.553 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -33.356 tors. eta vs tors. theta energy: -25.544 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: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -504.887319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.887319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.887319 (E_RNA) where: Base-Base interactions energy: -305.582 where: short stacking energy: -133.248 Base-Backbone interact. energy: -1.442 local terms energy: -197.862938 where: bonds (distance) C4'-P energy: -55.181 bonds (distance) P-C4' energy: -54.262 flat angles C4'-P-C4' energy: -44.080 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -19.122 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: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -364.803780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.803780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.803780 (E_RNA) where: Base-Base interactions energy: -205.542 where: short stacking energy: -99.294 Base-Backbone interact. energy: -1.787 local terms energy: -157.475093 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -43.370 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -6.097 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: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -933.366452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.366452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.366452 (E_RNA) where: Base-Base interactions energy: -642.877 where: short stacking energy: -273.067 Base-Backbone interact. energy: 0.365 local terms energy: -290.854660 where: bonds (distance) C4'-P energy: -57.934 bonds (distance) P-C4' energy: -51.086 flat angles C4'-P-C4' energy: -59.572 flat angles P-C4'-P energy: -44.310 tors. eta vs tors. theta energy: -77.953 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: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -917.529647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.529647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.529647 (E_RNA) where: Base-Base interactions energy: -641.723 where: short stacking energy: -254.608 Base-Backbone interact. energy: -1.880 local terms energy: -273.926889 where: bonds (distance) C4'-P energy: -55.696 bonds (distance) P-C4' energy: -54.451 flat angles C4'-P-C4' energy: -60.710 flat angles P-C4'-P energy: -39.651 tors. eta vs tors. theta energy: -63.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -900.676309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.676309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.676309 (E_RNA) where: Base-Base interactions energy: -611.105 where: short stacking energy: -289.866 Base-Backbone interact. energy: -1.647 local terms energy: -287.923975 where: bonds (distance) C4'-P energy: -44.426 bonds (distance) P-C4' energy: -57.667 flat angles C4'-P-C4' energy: -60.617 flat angles P-C4'-P energy: -37.875 tors. eta vs tors. theta energy: -87.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -807.527016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.527016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.527016 (E_RNA) where: Base-Base interactions energy: -557.749 where: short stacking energy: -247.345 Base-Backbone interact. energy: -2.685 local terms energy: -247.093167 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -58.147 flat angles P-C4'-P energy: -34.251 tors. eta vs tors. theta energy: -66.123 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: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -823.902383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.902383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.902383 (E_RNA) where: Base-Base interactions energy: -568.072 where: short stacking energy: -249.493 Base-Backbone interact. energy: -0.711 local terms energy: -255.119595 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -51.356 flat angles C4'-P-C4' energy: -53.624 flat angles P-C4'-P energy: -39.112 tors. eta vs tors. theta energy: -69.714 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: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -778.080692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.080692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.080692 (E_RNA) where: Base-Base interactions energy: -544.214 where: short stacking energy: -226.671 Base-Backbone interact. energy: -0.077 local terms energy: -233.789367 where: bonds (distance) C4'-P energy: -49.158 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -50.893 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -67.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -674.649045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.649045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.649045 (E_RNA) where: Base-Base interactions energy: -450.803 where: short stacking energy: -188.255 Base-Backbone interact. energy: -1.888 local terms energy: -221.958115 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -50.154 flat angles C4'-P-C4' energy: -50.385 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -43.251 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: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -543.263207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.263207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.263207 (E_RNA) where: Base-Base interactions energy: -332.007 where: short stacking energy: -159.241 Base-Backbone interact. energy: -2.081 local terms energy: -209.176167 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -53.326 flat angles C4'-P-C4' energy: -47.728 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -33.788 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: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -511.108417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.108417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.108417 (E_RNA) where: Base-Base interactions energy: -320.085 where: short stacking energy: -157.273 Base-Backbone interact. energy: -2.419 local terms energy: -188.604501 where: bonds (distance) C4'-P energy: -36.528 bonds (distance) P-C4' energy: -46.680 flat angles C4'-P-C4' energy: -42.757 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -29.734 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: 150 Temperature: 1.350000 Total energy: -334.913853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.913853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.913853 (E_RNA) where: Base-Base interactions energy: -184.751 where: short stacking energy: -97.192 Base-Backbone interact. energy: -0.395 local terms energy: -149.767465 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -5.999 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: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -941.368450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.368450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.368450 (E_RNA) where: Base-Base interactions energy: -662.274 where: short stacking energy: -275.627 Base-Backbone interact. energy: -2.512 local terms energy: -276.582827 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -55.377 flat angles C4'-P-C4' energy: -63.517 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -78.601 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: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -909.479173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.479173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.479173 (E_RNA) where: Base-Base interactions energy: -636.109 where: short stacking energy: -260.969 Base-Backbone interact. energy: -1.993 local terms energy: -271.377562 where: bonds (distance) C4'-P energy: -58.252 bonds (distance) P-C4' energy: -56.876 flat angles C4'-P-C4' energy: -51.882 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -70.743 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: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -893.921219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.921219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.921219 (E_RNA) where: Base-Base interactions energy: -631.589 where: short stacking energy: -277.000 Base-Backbone interact. energy: -1.507 local terms energy: -260.825661 where: bonds (distance) C4'-P energy: -52.954 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -56.793 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -77.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -874.085375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.085375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.085375 (E_RNA) where: Base-Base interactions energy: -600.721 where: short stacking energy: -268.228 Base-Backbone interact. energy: -0.720 local terms energy: -272.644696 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -50.034 flat angles C4'-P-C4' energy: -60.480 flat angles P-C4'-P energy: -41.178 tors. eta vs tors. theta energy: -77.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -842.619215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.619215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.619215 (E_RNA) where: Base-Base interactions energy: -570.005 where: short stacking energy: -255.110 Base-Backbone interact. energy: -2.193 local terms energy: -270.420973 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -50.667 flat angles C4'-P-C4' energy: -59.966 flat angles P-C4'-P energy: -38.306 tors. eta vs tors. theta energy: -74.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -798.559232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.559232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.559232 (E_RNA) where: Base-Base interactions energy: -553.189 where: short stacking energy: -225.567 Base-Backbone interact. energy: -2.360 local terms energy: -243.010889 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -48.692 flat angles C4'-P-C4' energy: -52.964 flat angles P-C4'-P energy: -38.238 tors. eta vs tors. theta energy: -56.349 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: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -659.584506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.584506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.584506 (E_RNA) where: Base-Base interactions energy: -445.879 where: short stacking energy: -186.303 Base-Backbone interact. energy: -2.443 local terms energy: -211.262609 where: bonds (distance) C4'-P energy: -47.756 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -44.673 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -49.928 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: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -546.136544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.136544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.136544 (E_RNA) where: Base-Base interactions energy: -338.223 where: short stacking energy: -161.236 Base-Backbone interact. energy: 3.376 local terms energy: -211.289816 where: bonds (distance) C4'-P energy: -50.056 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -45.814 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -543.121286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.121286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.121286 (E_RNA) where: Base-Base interactions energy: -362.271 where: short stacking energy: -165.022 Base-Backbone interact. energy: -0.425 local terms energy: -180.424943 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -31.838 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: 151 Temperature: 1.350000 Total energy: -301.398979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.398979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.398979 (E_RNA) where: Base-Base interactions energy: -156.447 where: short stacking energy: -105.402 Base-Backbone interact. energy: -1.644 local terms energy: -143.307608 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -8.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -910.438193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.438193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.438193 (E_RNA) where: Base-Base interactions energy: -646.155 where: short stacking energy: -261.300 Base-Backbone interact. energy: 1.987 local terms energy: -266.269725 where: bonds (distance) C4'-P energy: -47.907 bonds (distance) P-C4' energy: -52.303 flat angles C4'-P-C4' energy: -59.680 flat angles P-C4'-P energy: -39.442 tors. eta vs tors. theta energy: -66.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -903.762269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.762269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.762269 (E_RNA) where: Base-Base interactions energy: -627.781 where: short stacking energy: -251.951 Base-Backbone interact. energy: -1.414 local terms energy: -274.567063 where: bonds (distance) C4'-P energy: -57.152 bonds (distance) P-C4' energy: -47.336 flat angles C4'-P-C4' energy: -58.862 flat angles P-C4'-P energy: -36.388 tors. eta vs tors. theta energy: -74.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -876.971584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.971584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.971584 (E_RNA) where: Base-Base interactions energy: -606.249 where: short stacking energy: -269.879 Base-Backbone interact. energy: -0.082 local terms energy: -270.640191 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -48.783 flat angles C4'-P-C4' energy: -62.253 flat angles P-C4'-P energy: -43.566 tors. eta vs tors. theta energy: -74.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -850.796986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.796986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.796986 (E_RNA) where: Base-Base interactions energy: -590.541 where: short stacking energy: -259.075 Base-Backbone interact. energy: -1.255 local terms energy: -259.001914 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -52.458 flat angles C4'-P-C4' energy: -54.661 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -72.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -848.164201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.164201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.164201 (E_RNA) where: Base-Base interactions energy: -592.140 where: short stacking energy: -269.988 Base-Backbone interact. energy: -2.081 local terms energy: -253.943029 where: bonds (distance) C4'-P energy: -35.401 bonds (distance) P-C4' energy: -54.250 flat angles C4'-P-C4' energy: -55.909 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -77.053 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: 152 Temperature: 1.150000 Total energy: -776.285499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.285499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.285499 (E_RNA) where: Base-Base interactions energy: -539.303 where: short stacking energy: -225.202 Base-Backbone interact. energy: 1.485 local terms energy: -238.467635 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -52.856 flat angles C4'-P-C4' energy: -56.288 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -61.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -697.102859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.102859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.102859 (E_RNA) where: Base-Base interactions energy: -459.953 where: short stacking energy: -205.477 Base-Backbone interact. energy: -0.557 local terms energy: -236.592653 where: bonds (distance) C4'-P energy: -51.887 bonds (distance) P-C4' energy: -49.418 flat angles C4'-P-C4' energy: -52.016 flat angles P-C4'-P energy: -38.647 tors. eta vs tors. theta energy: -44.624 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: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -523.762667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.762667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.762667 (E_RNA) where: Base-Base interactions energy: -330.800 where: short stacking energy: -161.417 Base-Backbone interact. energy: -0.483 local terms energy: -192.479765 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -48.581 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -35.866 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: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -537.203007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.203007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.203007 (E_RNA) where: Base-Base interactions energy: -349.891 where: short stacking energy: -141.429 Base-Backbone interact. energy: 1.182 local terms energy: -188.494195 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -50.217 flat angles C4'-P-C4' energy: -42.393 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -29.280 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: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -300.738965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.738965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.738965 (E_RNA) where: Base-Base interactions energy: -164.623 where: short stacking energy: -100.115 Base-Backbone interact. energy: -0.743 local terms energy: -135.373140 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: -1.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -911.795682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.795682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.795682 (E_RNA) where: Base-Base interactions energy: -629.123 where: short stacking energy: -245.246 Base-Backbone interact. energy: -3.396 local terms energy: -279.276685 where: bonds (distance) C4'-P energy: -59.069 bonds (distance) P-C4' energy: -58.090 flat angles C4'-P-C4' energy: -60.018 flat angles P-C4'-P energy: -38.947 tors. eta vs tors. theta energy: -63.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -906.292027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.292027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.292027 (E_RNA) where: Base-Base interactions energy: -629.498 where: short stacking energy: -268.751 Base-Backbone interact. energy: -0.177 local terms energy: -276.616818 where: bonds (distance) C4'-P energy: -49.229 bonds (distance) P-C4' energy: -51.324 flat angles C4'-P-C4' energy: -63.159 flat angles P-C4'-P energy: -38.752 tors. eta vs tors. theta energy: -74.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -883.878700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.878700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.878700 (E_RNA) where: Base-Base interactions energy: -602.218 where: short stacking energy: -270.915 Base-Backbone interact. energy: -0.855 local terms energy: -280.805940 where: bonds (distance) C4'-P energy: -54.143 bonds (distance) P-C4' energy: -49.658 flat angles C4'-P-C4' energy: -64.408 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -78.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -848.081512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.081512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.081512 (E_RNA) where: Base-Base interactions energy: -587.096 where: short stacking energy: -268.516 Base-Backbone interact. energy: -0.318 local terms energy: -260.667470 where: bonds (distance) C4'-P energy: -40.468 bonds (distance) P-C4' energy: -52.415 flat angles C4'-P-C4' energy: -61.150 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -72.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -823.639343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.639343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.639343 (E_RNA) where: Base-Base interactions energy: -555.489 where: short stacking energy: -244.282 Base-Backbone interact. energy: -0.901 local terms energy: -267.249075 where: bonds (distance) C4'-P energy: -54.489 bonds (distance) P-C4' energy: -46.858 flat angles C4'-P-C4' energy: -54.278 flat angles P-C4'-P energy: -39.891 tors. eta vs tors. theta energy: -71.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -778.249998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.249998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.249998 (E_RNA) where: Base-Base interactions energy: -536.530 where: short stacking energy: -226.632 Base-Backbone interact. energy: -3.091 local terms energy: -238.628849 where: bonds (distance) C4'-P energy: -49.689 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -49.840 flat angles P-C4'-P energy: -37.123 tors. eta vs tors. theta energy: -62.841 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: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -726.979508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.979508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.979508 (E_RNA) where: Base-Base interactions energy: -498.547 where: short stacking energy: -206.729 Base-Backbone interact. energy: -0.956 local terms energy: -227.475659 where: bonds (distance) C4'-P energy: -42.965 bonds (distance) P-C4' energy: -49.597 flat angles C4'-P-C4' energy: -49.870 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -51.154 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: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -582.575382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.575382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.575382 (E_RNA) where: Base-Base interactions energy: -385.684 where: short stacking energy: -172.572 Base-Backbone interact. energy: -1.196 local terms energy: -195.695132 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -40.421 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -37.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -477.530335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.530335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.530335 (E_RNA) where: Base-Base interactions energy: -293.885 where: short stacking energy: -135.827 Base-Backbone interact. energy: -0.770 local terms energy: -182.875626 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -45.698 flat angles P-C4'-P energy: -30.296 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: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -326.765126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.765126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.765126 (E_RNA) where: Base-Base interactions energy: -180.431 where: short stacking energy: -107.625 Base-Backbone interact. energy: 0.459 local terms energy: -146.793184 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -49.771 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: 7.256 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: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -918.623868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.623868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.623868 (E_RNA) where: Base-Base interactions energy: -661.560 where: short stacking energy: -253.728 Base-Backbone interact. energy: -3.121 local terms energy: -253.942632 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -47.132 flat angles C4'-P-C4' energy: -59.690 flat angles P-C4'-P energy: -37.048 tors. eta vs tors. theta energy: -64.832 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: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -896.223360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.223360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.223360 (E_RNA) where: Base-Base interactions energy: -620.859 where: short stacking energy: -258.398 Base-Backbone interact. energy: -2.321 local terms energy: -273.043140 where: bonds (distance) C4'-P energy: -53.931 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -60.436 flat angles P-C4'-P energy: -39.811 tors. eta vs tors. theta energy: -70.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -896.399248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.399248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.399248 (E_RNA) where: Base-Base interactions energy: -626.368 where: short stacking energy: -274.456 Base-Backbone interact. energy: 0.497 local terms energy: -270.527322 where: bonds (distance) C4'-P energy: -52.760 bonds (distance) P-C4' energy: -55.774 flat angles C4'-P-C4' energy: -58.142 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -70.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -858.672958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.672958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.672958 (E_RNA) where: Base-Base interactions energy: -588.262 where: short stacking energy: -277.817 Base-Backbone interact. energy: 0.400 local terms energy: -270.811130 where: bonds (distance) C4'-P energy: -55.466 bonds (distance) P-C4' energy: -51.123 flat angles C4'-P-C4' energy: -58.616 flat angles P-C4'-P energy: -29.767 tors. eta vs tors. theta energy: -75.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -777.967871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.967871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.967871 (E_RNA) where: Base-Base interactions energy: -540.496 where: short stacking energy: -226.023 Base-Backbone interact. energy: -0.363 local terms energy: -237.108957 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -52.215 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -58.735 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: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -824.083049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.083049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.083049 (E_RNA) where: Base-Base interactions energy: -566.045 where: short stacking energy: -235.390 Base-Backbone interact. energy: -2.260 local terms energy: -255.778811 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -53.732 flat angles P-C4'-P energy: -42.584 tors. eta vs tors. theta energy: -64.397 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: 154 Temperature: 1.200000 Total energy: -749.365589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.365589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.365589 (E_RNA) where: Base-Base interactions energy: -507.583 where: short stacking energy: -212.995 Base-Backbone interact. energy: -0.926 local terms energy: -240.857039 where: bonds (distance) C4'-P energy: -48.751 bonds (distance) P-C4' energy: -53.019 flat angles C4'-P-C4' energy: -47.937 flat angles P-C4'-P energy: -39.955 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -583.926443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.926443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.926443 (E_RNA) where: Base-Base interactions energy: -388.142 where: short stacking energy: -162.028 Base-Backbone interact. energy: -1.003 local terms energy: -194.781702 where: bonds (distance) C4'-P energy: -49.408 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -56.717 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -28.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -426.599975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.599975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.599975 (E_RNA) where: Base-Base interactions energy: -262.441 where: short stacking energy: -125.922 Base-Backbone interact. energy: 3.324 local terms energy: -167.483472 where: bonds (distance) C4'-P energy: -51.091 bonds (distance) P-C4' energy: -36.520 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -6.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -368.154200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.154200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.154200 (E_RNA) where: Base-Base interactions energy: -208.419 where: short stacking energy: -102.223 Base-Backbone interact. energy: 1.678 local terms energy: -161.412580 where: bonds (distance) C4'-P energy: -41.894 bonds (distance) P-C4' energy: -49.687 flat angles C4'-P-C4' energy: -44.258 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -7.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -918.524059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.524059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.524059 (E_RNA) where: Base-Base interactions energy: -661.600 where: short stacking energy: -257.492 Base-Backbone interact. energy: -2.776 local terms energy: -254.148710 where: bonds (distance) C4'-P energy: -48.089 bonds (distance) P-C4' energy: -51.568 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -64.181 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: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -907.252191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.252191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.252191 (E_RNA) where: Base-Base interactions energy: -633.720 where: short stacking energy: -247.395 Base-Backbone interact. energy: -3.284 local terms energy: -270.248449 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -57.919 flat angles C4'-P-C4' energy: -55.815 flat angles P-C4'-P energy: -38.435 tors. eta vs tors. theta energy: -69.635 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: 155 Temperature: 1.000000 Total energy: -906.279687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.279687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.279687 (E_RNA) where: Base-Base interactions energy: -611.901 where: short stacking energy: -292.217 Base-Backbone interact. energy: -1.604 local terms energy: -292.774444 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -54.282 flat angles C4'-P-C4' energy: -59.701 flat angles P-C4'-P energy: -41.819 tors. eta vs tors. theta energy: -87.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -847.268490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.268490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.268490 (E_RNA) where: Base-Base interactions energy: -574.106 where: short stacking energy: -264.483 Base-Backbone interact. energy: -0.630 local terms energy: -272.532684 where: bonds (distance) C4'-P energy: -54.317 bonds (distance) P-C4' energy: -52.640 flat angles C4'-P-C4' energy: -58.670 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -74.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -770.016419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.016419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.016419 (E_RNA) where: Base-Base interactions energy: -533.464 where: short stacking energy: -231.858 Base-Backbone interact. energy: -3.224 local terms energy: -233.328288 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -53.334 flat angles P-C4'-P energy: -36.803 tors. eta vs tors. theta energy: -56.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -813.303846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.303846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.303846 (E_RNA) where: Base-Base interactions energy: -559.202 where: short stacking energy: -257.076 Base-Backbone interact. energy: -1.259 local terms energy: -252.842453 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -50.857 flat angles P-C4'-P energy: -40.245 tors. eta vs tors. theta energy: -73.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -755.600226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.600226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.600226 (E_RNA) where: Base-Base interactions energy: -526.393 where: short stacking energy: -242.982 Base-Backbone interact. energy: -1.090 local terms energy: -228.117086 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -50.001 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -66.640 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: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -582.882081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.882081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.882081 (E_RNA) where: Base-Base interactions energy: -399.381 where: short stacking energy: -174.197 Base-Backbone interact. energy: -0.497 local terms energy: -183.004389 where: bonds (distance) C4'-P energy: -35.324 bonds (distance) P-C4' energy: -50.003 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -36.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -425.631123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.631123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.631123 (E_RNA) where: Base-Base interactions energy: -260.938 where: short stacking energy: -134.218 Base-Backbone interact. energy: -0.303 local terms energy: -164.389731 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -20.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -367.214189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.214189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.214189 (E_RNA) where: Base-Base interactions energy: -190.314 where: short stacking energy: -106.774 Base-Backbone interact. energy: 1.585 local terms energy: -178.485475 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -14.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -935.826567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.826567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.826567 (E_RNA) where: Base-Base interactions energy: -642.504 where: short stacking energy: -258.690 Base-Backbone interact. energy: -0.187 local terms energy: -293.135497 where: bonds (distance) C4'-P energy: -52.969 bonds (distance) P-C4' energy: -54.966 flat angles C4'-P-C4' energy: -65.650 flat angles P-C4'-P energy: -39.076 tors. eta vs tors. theta energy: -80.474 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: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -887.313382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.313382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.313382 (E_RNA) where: Base-Base interactions energy: -620.762 where: short stacking energy: -254.313 Base-Backbone interact. energy: -2.171 local terms energy: -264.380138 where: bonds (distance) C4'-P energy: -53.370 bonds (distance) P-C4' energy: -51.523 flat angles C4'-P-C4' energy: -57.147 flat angles P-C4'-P energy: -38.516 tors. eta vs tors. theta energy: -63.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -884.706011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.706011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.706011 (E_RNA) where: Base-Base interactions energy: -621.200 where: short stacking energy: -282.736 Base-Backbone interact. energy: -0.645 local terms energy: -262.860804 where: bonds (distance) C4'-P energy: -52.348 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -53.718 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -77.697 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: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -865.355033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.355033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.355033 (E_RNA) where: Base-Base interactions energy: -597.604 where: short stacking energy: -268.979 Base-Backbone interact. energy: -0.816 local terms energy: -266.934420 where: bonds (distance) C4'-P energy: -48.339 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -56.308 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -80.292 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: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -864.352871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.352871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.352871 (E_RNA) where: Base-Base interactions energy: -586.930 where: short stacking energy: -248.989 Base-Backbone interact. energy: -0.563 local terms energy: -276.860367 where: bonds (distance) C4'-P energy: -51.143 bonds (distance) P-C4' energy: -59.865 flat angles C4'-P-C4' energy: -60.498 flat angles P-C4'-P energy: -39.482 tors. eta vs tors. theta energy: -65.872 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: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -756.852939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.852939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.852939 (E_RNA) where: Base-Base interactions energy: -527.183 where: short stacking energy: -211.086 Base-Backbone interact. energy: -0.392 local terms energy: -229.278614 where: bonds (distance) C4'-P energy: -41.457 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -55.480 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -60.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -717.989710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.989710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.989710 (E_RNA) where: Base-Base interactions energy: -493.535 where: short stacking energy: -211.112 Base-Backbone interact. energy: -0.929 local terms energy: -223.525302 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -52.219 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -52.647 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: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -566.695968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.695968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.695968 (E_RNA) where: Base-Base interactions energy: -363.049 where: short stacking energy: -172.498 Base-Backbone interact. energy: -1.295 local terms energy: -202.352841 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -54.884 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -37.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -363.986243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.986243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.986243 (E_RNA) where: Base-Base interactions energy: -190.670 where: short stacking energy: -96.176 Base-Backbone interact. energy: 0.034 local terms energy: -173.350108 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -50.832 flat angles C4'-P-C4' energy: -46.756 flat angles P-C4'-P energy: -25.681 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: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -381.512931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.512931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.512931 (E_RNA) where: Base-Base interactions energy: -218.528 where: short stacking energy: -110.941 Base-Backbone interact. energy: -1.896 local terms energy: -161.089514 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -49.097 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -7.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -942.920999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.920999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.920999 (E_RNA) where: Base-Base interactions energy: -652.004 where: short stacking energy: -268.963 Base-Backbone interact. energy: -0.689 local terms energy: -290.227975 where: bonds (distance) C4'-P energy: -55.424 bonds (distance) P-C4' energy: -55.094 flat angles C4'-P-C4' energy: -62.130 flat angles P-C4'-P energy: -38.361 tors. eta vs tors. theta energy: -79.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -910.873217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.873217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.873217 (E_RNA) where: Base-Base interactions energy: -620.106 where: short stacking energy: -287.188 Base-Backbone interact. energy: -2.625 local terms energy: -288.142425 where: bonds (distance) C4'-P energy: -50.696 bonds (distance) P-C4' energy: -55.400 flat angles C4'-P-C4' energy: -60.915 flat angles P-C4'-P energy: -40.239 tors. eta vs tors. theta energy: -80.893 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: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -864.652195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.652195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.652195 (E_RNA) where: Base-Base interactions energy: -615.288 where: short stacking energy: -257.451 Base-Backbone interact. energy: -1.647 local terms energy: -247.717234 where: bonds (distance) C4'-P energy: -52.947 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -54.518 flat angles P-C4'-P energy: -36.405 tors. eta vs tors. theta energy: -62.930 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: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -860.186467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.186467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.186467 (E_RNA) where: Base-Base interactions energy: -592.478 where: short stacking energy: -259.649 Base-Backbone interact. energy: -0.782 local terms energy: -266.926051 where: bonds (distance) C4'-P energy: -51.916 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -53.398 flat angles P-C4'-P energy: -43.063 tors. eta vs tors. theta energy: -72.620 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: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -861.015186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.015186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.015186 (E_RNA) where: Base-Base interactions energy: -603.824 where: short stacking energy: -257.758 Base-Backbone interact. energy: 2.880 local terms energy: -260.071323 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -50.511 flat angles C4'-P-C4' energy: -52.801 flat angles P-C4'-P energy: -42.615 tors. eta vs tors. theta energy: -75.223 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: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -724.319845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.319845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.319845 (E_RNA) where: Base-Base interactions energy: -491.243 where: short stacking energy: -206.382 Base-Backbone interact. energy: -1.604 local terms energy: -231.473448 where: bonds (distance) C4'-P energy: -54.574 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -49.278 flat angles P-C4'-P energy: -36.690 tors. eta vs tors. theta energy: -52.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -716.274736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.274736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.274736 (E_RNA) where: Base-Base interactions energy: -494.802 where: short stacking energy: -204.242 Base-Backbone interact. energy: -1.313 local terms energy: -220.159635 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -59.162 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: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -576.553455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.553455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.553455 (E_RNA) where: Base-Base interactions energy: -380.879 where: short stacking energy: -173.397 Base-Backbone interact. energy: -0.472 local terms energy: -195.202454 where: bonds (distance) C4'-P energy: -46.691 bonds (distance) P-C4' energy: -36.846 flat angles C4'-P-C4' energy: -45.471 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -33.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -333.560692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.560692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.560692 (E_RNA) where: Base-Base interactions energy: -171.357 where: short stacking energy: -86.821 Base-Backbone interact. energy: 1.982 local terms energy: -164.185816 where: bonds (distance) C4'-P energy: -50.069 bonds (distance) P-C4' energy: -51.839 flat angles C4'-P-C4' energy: -40.889 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: 3.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -386.649686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.649686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.649686 (E_RNA) where: Base-Base interactions energy: -206.422 where: short stacking energy: -98.610 Base-Backbone interact. energy: -0.701 local terms energy: -179.526674 where: bonds (distance) C4'-P energy: -46.211 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -52.037 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -6.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -936.495408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.495408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.495408 (E_RNA) where: Base-Base interactions energy: -649.202 where: short stacking energy: -267.817 Base-Backbone interact. energy: -2.799 local terms energy: -284.494091 where: bonds (distance) C4'-P energy: -53.623 bonds (distance) P-C4' energy: -53.342 flat angles C4'-P-C4' energy: -59.094 flat angles P-C4'-P energy: -41.482 tors. eta vs tors. theta energy: -76.953 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: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -908.942519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.942519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.942519 (E_RNA) where: Base-Base interactions energy: -616.027 where: short stacking energy: -273.311 Base-Backbone interact. energy: -2.153 local terms energy: -290.762268 where: bonds (distance) C4'-P energy: -53.331 bonds (distance) P-C4' energy: -54.954 flat angles C4'-P-C4' energy: -59.711 flat angles P-C4'-P energy: -39.405 tors. eta vs tors. theta energy: -83.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -868.952299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.952299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.952299 (E_RNA) where: Base-Base interactions energy: -622.664 where: short stacking energy: -256.801 Base-Backbone interact. energy: -1.148 local terms energy: -245.140159 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -53.439 flat angles C4'-P-C4' energy: -51.248 flat angles P-C4'-P energy: -39.860 tors. eta vs tors. theta energy: -61.359 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: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -864.142734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.142734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.142734 (E_RNA) where: Base-Base interactions energy: -589.630 where: short stacking energy: -258.512 Base-Backbone interact. energy: -1.060 local terms energy: -273.452913 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -56.192 flat angles C4'-P-C4' energy: -57.640 flat angles P-C4'-P energy: -38.057 tors. eta vs tors. theta energy: -75.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -830.986198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.986198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.986198 (E_RNA) where: Base-Base interactions energy: -562.521 where: short stacking energy: -251.024 Base-Backbone interact. energy: -0.172 local terms energy: -268.293390 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -52.280 flat angles C4'-P-C4' energy: -59.560 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -77.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -731.230174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.230174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.230174 (E_RNA) where: Base-Base interactions energy: -492.662 where: short stacking energy: -206.148 Base-Backbone interact. energy: -0.296 local terms energy: -238.271347 where: bonds (distance) C4'-P energy: -52.186 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -55.034 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -57.626 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: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -725.209654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.209654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.209654 (E_RNA) where: Base-Base interactions energy: -508.664 where: short stacking energy: -212.497 Base-Backbone interact. energy: 3.688 local terms energy: -220.233762 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -47.472 flat angles C4'-P-C4' energy: -50.230 flat angles P-C4'-P energy: -38.079 tors. eta vs tors. theta energy: -40.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -554.459789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.459789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.459789 (E_RNA) where: Base-Base interactions energy: -348.897 where: short stacking energy: -148.793 Base-Backbone interact. energy: -0.453 local terms energy: -205.110201 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -50.966 flat angles C4'-P-C4' energy: -50.732 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -27.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -471.180423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.180423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.180423 (E_RNA) where: Base-Base interactions energy: -261.578 where: short stacking energy: -133.614 Base-Backbone interact. energy: -1.171 local terms energy: -208.430920 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -51.036 flat angles C4'-P-C4' energy: -61.019 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -27.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -328.880098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.880098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.880098 (E_RNA) where: Base-Base interactions energy: -185.895 where: short stacking energy: -96.499 Base-Backbone interact. energy: 0.933 local terms energy: -143.918049 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -43.296 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -4.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -941.173909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.173909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.173909 (E_RNA) where: Base-Base interactions energy: -654.783 where: short stacking energy: -278.348 Base-Backbone interact. energy: -1.629 local terms energy: -284.761595 where: bonds (distance) C4'-P energy: -49.884 bonds (distance) P-C4' energy: -59.604 flat angles C4'-P-C4' energy: -52.589 flat angles P-C4'-P energy: -39.621 tors. eta vs tors. theta energy: -83.064 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: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -910.727890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.727890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.727890 (E_RNA) where: Base-Base interactions energy: -637.550 where: short stacking energy: -279.410 Base-Backbone interact. energy: -0.842 local terms energy: -272.335552 where: bonds (distance) C4'-P energy: -50.121 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -61.729 flat angles P-C4'-P energy: -44.150 tors. eta vs tors. theta energy: -72.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -919.295447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.295447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.295447 (E_RNA) where: Base-Base interactions energy: -626.035 where: short stacking energy: -290.154 Base-Backbone interact. energy: -1.213 local terms energy: -292.047118 where: bonds (distance) C4'-P energy: -57.111 bonds (distance) P-C4' energy: -53.038 flat angles C4'-P-C4' energy: -63.507 flat angles P-C4'-P energy: -40.113 tors. eta vs tors. theta energy: -78.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -852.465353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.465353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.465353 (E_RNA) where: Base-Base interactions energy: -589.257 where: short stacking energy: -265.906 Base-Backbone interact. energy: 0.994 local terms energy: -264.201887 where: bonds (distance) C4'-P energy: -49.369 bonds (distance) P-C4' energy: -54.415 flat angles C4'-P-C4' energy: -54.514 flat angles P-C4'-P energy: -35.977 tors. eta vs tors. theta energy: -69.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -839.736716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.736716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.736716 (E_RNA) where: Base-Base interactions energy: -581.893 where: short stacking energy: -268.022 Base-Backbone interact. energy: -1.180 local terms energy: -256.664152 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -57.037 flat angles C4'-P-C4' energy: -55.652 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -71.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -768.946078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.946078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.946078 (E_RNA) where: Base-Base interactions energy: -531.529 where: short stacking energy: -231.547 Base-Backbone interact. energy: -0.930 local terms energy: -236.487576 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -53.841 flat angles P-C4'-P energy: -33.327 tors. eta vs tors. theta energy: -62.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -695.944387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.944387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.944387 (E_RNA) where: Base-Base interactions energy: -492.155 where: short stacking energy: -187.784 Base-Backbone interact. energy: -0.359 local terms energy: -203.430739 where: bonds (distance) C4'-P energy: -49.266 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -49.817 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -39.499 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: 159 Temperature: 1.250000 Total energy: -524.308365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.308365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.308365 (E_RNA) where: Base-Base interactions energy: -324.257 where: short stacking energy: -174.624 Base-Backbone interact. energy: -1.744 local terms energy: -198.307735 where: bonds (distance) C4'-P energy: -48.965 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -48.699 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -44.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -547.688555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.688555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.688555 (E_RNA) where: Base-Base interactions energy: -355.187 where: short stacking energy: -140.389 Base-Backbone interact. energy: -0.296 local terms energy: -192.205340 where: bonds (distance) C4'-P energy: -46.910 bonds (distance) P-C4' energy: -46.283 flat angles C4'-P-C4' energy: -53.569 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -22.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -354.722591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.722591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.722591 (E_RNA) where: Base-Base interactions energy: -184.393 where: short stacking energy: -109.534 Base-Backbone interact. energy: -1.749 local terms energy: -168.580658 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -53.306 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -15.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -944.353918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.353918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.353918 (E_RNA) where: Base-Base interactions energy: -657.775 where: short stacking energy: -272.977 Base-Backbone interact. energy: -0.805 local terms energy: -285.773802 where: bonds (distance) C4'-P energy: -50.916 bonds (distance) P-C4' energy: -53.367 flat angles C4'-P-C4' energy: -58.072 flat angles P-C4'-P energy: -39.773 tors. eta vs tors. theta energy: -83.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -888.217563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.217563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.217563 (E_RNA) where: Base-Base interactions energy: -615.829 where: short stacking energy: -253.401 Base-Backbone interact. energy: -1.909 local terms energy: -270.479992 where: bonds (distance) C4'-P energy: -52.011 bonds (distance) P-C4' energy: -56.388 flat angles C4'-P-C4' energy: -57.855 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -64.570 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: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -909.039165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.039165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.039165 (E_RNA) where: Base-Base interactions energy: -625.337 where: short stacking energy: -276.318 Base-Backbone interact. energy: -0.625 local terms energy: -283.076962 where: bonds (distance) C4'-P energy: -53.174 bonds (distance) P-C4' energy: -61.281 flat angles C4'-P-C4' energy: -52.496 flat angles P-C4'-P energy: -35.982 tors. eta vs tors. theta energy: -80.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -863.815306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.815306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.815306 (E_RNA) where: Base-Base interactions energy: -594.321 where: short stacking energy: -254.653 Base-Backbone interact. energy: -2.921 local terms energy: -266.572823 where: bonds (distance) C4'-P energy: -52.205 bonds (distance) P-C4' energy: -50.118 flat angles C4'-P-C4' energy: -53.624 flat angles P-C4'-P energy: -39.062 tors. eta vs tors. theta energy: -71.564 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: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -836.784329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.784329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.784329 (E_RNA) where: Base-Base interactions energy: -577.289 where: short stacking energy: -256.817 Base-Backbone interact. energy: -0.140 local terms energy: -259.354672 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -59.246 flat angles C4'-P-C4' energy: -51.316 flat angles P-C4'-P energy: -35.917 tors. eta vs tors. theta energy: -69.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -732.707438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.707438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.707438 (E_RNA) where: Base-Base interactions energy: -488.694 where: short stacking energy: -206.830 Base-Backbone interact. energy: 0.198 local terms energy: -244.212287 where: bonds (distance) C4'-P energy: -51.891 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -35.926 tors. eta vs tors. theta energy: -56.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -716.082650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.082650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.082650 (E_RNA) where: Base-Base interactions energy: -500.569 where: short stacking energy: -178.213 Base-Backbone interact. energy: -1.865 local terms energy: -213.648695 where: bonds (distance) C4'-P energy: -55.817 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -48.713 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -40.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -503.813250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.813250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.813250 (E_RNA) where: Base-Base interactions energy: -329.850 where: short stacking energy: -155.243 Base-Backbone interact. energy: 3.041 local terms energy: -177.004074 where: bonds (distance) C4'-P energy: -46.571 bonds (distance) P-C4' energy: -50.761 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -15.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -532.542823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.542823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.542823 (E_RNA) where: Base-Base interactions energy: -350.268 where: short stacking energy: -153.702 Base-Backbone interact. energy: -1.811 local terms energy: -180.463829 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -47.286 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -26.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -364.506967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.506967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.506967 (E_RNA) where: Base-Base interactions energy: -189.054 where: short stacking energy: -92.026 Base-Backbone interact. energy: -0.419 local terms energy: -175.034146 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -18.687 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: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -944.395494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.395494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.395494 (E_RNA) where: Base-Base interactions energy: -647.260 where: short stacking energy: -273.667 Base-Backbone interact. energy: -1.470 local terms energy: -295.665041 where: bonds (distance) C4'-P energy: -51.600 bonds (distance) P-C4' energy: -53.193 flat angles C4'-P-C4' energy: -58.135 flat angles P-C4'-P energy: -49.252 tors. eta vs tors. theta energy: -83.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -903.305211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.305211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.305211 (E_RNA) where: Base-Base interactions energy: -611.970 where: short stacking energy: -277.930 Base-Backbone interact. energy: -1.734 local terms energy: -289.601891 where: bonds (distance) C4'-P energy: -47.912 bonds (distance) P-C4' energy: -53.759 flat angles C4'-P-C4' energy: -59.025 flat angles P-C4'-P energy: -46.085 tors. eta vs tors. theta energy: -82.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -843.073759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.073759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.073759 (E_RNA) where: Base-Base interactions energy: -584.269 where: short stacking energy: -226.271 Base-Backbone interact. energy: -1.423 local terms energy: -257.381686 where: bonds (distance) C4'-P energy: -51.957 bonds (distance) P-C4' energy: -50.794 flat angles C4'-P-C4' energy: -60.983 flat angles P-C4'-P energy: -37.729 tors. eta vs tors. theta energy: -55.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -866.074722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.074722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.074722 (E_RNA) where: Base-Base interactions energy: -587.577 where: short stacking energy: -246.240 Base-Backbone interact. energy: -1.761 local terms energy: -276.736709 where: bonds (distance) C4'-P energy: -56.391 bonds (distance) P-C4' energy: -57.260 flat angles C4'-P-C4' energy: -52.997 flat angles P-C4'-P energy: -43.171 tors. eta vs tors. theta energy: -66.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -875.425333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.425333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.425333 (E_RNA) where: Base-Base interactions energy: -606.331 where: short stacking energy: -280.506 Base-Backbone interact. energy: -0.723 local terms energy: -268.370850 where: bonds (distance) C4'-P energy: -49.029 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -51.426 flat angles P-C4'-P energy: -40.863 tors. eta vs tors. theta energy: -82.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -741.875786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.875786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.875786 (E_RNA) where: Base-Base interactions energy: -495.529 where: short stacking energy: -234.886 Base-Backbone interact. energy: -1.093 local terms energy: -245.253950 where: bonds (distance) C4'-P energy: -51.196 bonds (distance) P-C4' energy: -50.656 flat angles C4'-P-C4' energy: -50.038 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -60.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -719.345387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.345387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.345387 (E_RNA) where: Base-Base interactions energy: -499.049 where: short stacking energy: -193.629 Base-Backbone interact. energy: -1.001 local terms energy: -219.295016 where: bonds (distance) C4'-P energy: -51.202 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -54.239 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -34.559 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: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -521.494908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.494908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.494908 (E_RNA) where: Base-Base interactions energy: -342.309 where: short stacking energy: -150.376 Base-Backbone interact. energy: -1.227 local terms energy: -177.958354 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -49.001 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -23.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -481.298916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.298916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.298916 (E_RNA) where: Base-Base interactions energy: -302.860 where: short stacking energy: -139.282 Base-Backbone interact. energy: -1.311 local terms energy: -177.127964 where: bonds (distance) C4'-P energy: -40.182 bonds (distance) P-C4' energy: -46.836 flat angles C4'-P-C4' energy: -45.145 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -19.703 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: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -312.704587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.704587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.704587 (E_RNA) where: Base-Base interactions energy: -167.244 where: short stacking energy: -103.484 Base-Backbone interact. energy: -1.073 local terms energy: -144.387940 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -47.017 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -7.712 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: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -910.397479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.397479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.397479 (E_RNA) where: Base-Base interactions energy: -630.839 where: short stacking energy: -252.956 Base-Backbone interact. energy: -2.030 local terms energy: -277.528761 where: bonds (distance) C4'-P energy: -51.959 bonds (distance) P-C4' energy: -50.179 flat angles C4'-P-C4' energy: -56.826 flat angles P-C4'-P energy: -44.596 tors. eta vs tors. theta energy: -73.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -893.385251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.385251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.385251 (E_RNA) where: Base-Base interactions energy: -609.243 where: short stacking energy: -270.687 Base-Backbone interact. energy: -0.508 local terms energy: -283.634603 where: bonds (distance) C4'-P energy: -59.518 bonds (distance) P-C4' energy: -51.798 flat angles C4'-P-C4' energy: -63.479 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -75.946 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: 162 Temperature: 1.000000 Total energy: -911.735961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.735961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.735961 (E_RNA) where: Base-Base interactions energy: -653.395 where: short stacking energy: -266.309 Base-Backbone interact. energy: -0.931 local terms energy: -257.410518 where: bonds (distance) C4'-P energy: -49.580 bonds (distance) P-C4' energy: -48.061 flat angles C4'-P-C4' energy: -58.098 flat angles P-C4'-P energy: -38.525 tors. eta vs tors. theta energy: -63.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -870.309715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.309715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.309715 (E_RNA) where: Base-Base interactions energy: -580.974 where: short stacking energy: -254.913 Base-Backbone interact. energy: -1.020 local terms energy: -288.315247 where: bonds (distance) C4'-P energy: -55.446 bonds (distance) P-C4' energy: -59.803 flat angles C4'-P-C4' energy: -64.115 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -71.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -862.028788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.028788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.028788 (E_RNA) where: Base-Base interactions energy: -588.345 where: short stacking energy: -247.331 Base-Backbone interact. energy: -0.402 local terms energy: -273.281795 where: bonds (distance) C4'-P energy: -55.074 bonds (distance) P-C4' energy: -49.233 flat angles C4'-P-C4' energy: -56.081 flat angles P-C4'-P energy: -38.017 tors. eta vs tors. theta energy: -74.876 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: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -744.611641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.611641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.611641 (E_RNA) where: Base-Base interactions energy: -488.662 where: short stacking energy: -217.826 Base-Backbone interact. energy: -1.986 local terms energy: -253.962771 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -52.275 flat angles C4'-P-C4' energy: -62.985 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -58.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -724.235303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.235303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.235303 (E_RNA) where: Base-Base interactions energy: -496.072 where: short stacking energy: -197.344 Base-Backbone interact. energy: -2.113 local terms energy: -226.050329 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -48.023 flat angles C4'-P-C4' energy: -52.347 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -49.445 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: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -538.025567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.025567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.025567 (E_RNA) where: Base-Base interactions energy: -338.803 where: short stacking energy: -140.294 Base-Backbone interact. energy: -1.197 local terms energy: -198.025574 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -48.739 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -32.882 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: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -518.266523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.266523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.266523 (E_RNA) where: Base-Base interactions energy: -340.859 where: short stacking energy: -159.999 Base-Backbone interact. energy: -1.758 local terms energy: -175.649006 where: bonds (distance) C4'-P energy: -42.365 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -41.897 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -24.196 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: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -326.731882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.731882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.731882 (E_RNA) where: Base-Base interactions energy: -161.116 where: short stacking energy: -84.829 Base-Backbone interact. energy: 1.720 local terms energy: -167.335902 where: bonds (distance) C4'-P energy: -48.618 bonds (distance) P-C4' energy: -48.238 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -37.417 tors. eta vs tors. theta energy: 2.329 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: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -942.764736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.764736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.764736 (E_RNA) where: Base-Base interactions energy: -656.644 where: short stacking energy: -267.822 Base-Backbone interact. energy: -3.141 local terms energy: -282.979582 where: bonds (distance) C4'-P energy: -53.996 bonds (distance) P-C4' energy: -49.495 flat angles C4'-P-C4' energy: -61.603 flat angles P-C4'-P energy: -40.516 tors. eta vs tors. theta energy: -77.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -916.231234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.231234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.231234 (E_RNA) where: Base-Base interactions energy: -628.462 where: short stacking energy: -278.818 Base-Backbone interact. energy: -1.465 local terms energy: -286.304332 where: bonds (distance) C4'-P energy: -57.216 bonds (distance) P-C4' energy: -48.025 flat angles C4'-P-C4' energy: -59.982 flat angles P-C4'-P energy: -40.029 tors. eta vs tors. theta energy: -81.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -896.493377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.493377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.493377 (E_RNA) where: Base-Base interactions energy: -631.983 where: short stacking energy: -253.431 Base-Backbone interact. energy: 1.277 local terms energy: -265.787272 where: bonds (distance) C4'-P energy: -48.118 bonds (distance) P-C4' energy: -57.907 flat angles C4'-P-C4' energy: -57.971 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -66.311 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: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -881.086276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.086276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.086276 (E_RNA) where: Base-Base interactions energy: -602.750 where: short stacking energy: -267.459 Base-Backbone interact. energy: -0.239 local terms energy: -278.097902 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -60.151 flat angles C4'-P-C4' energy: -58.440 flat angles P-C4'-P energy: -39.073 tors. eta vs tors. theta energy: -81.353 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: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -841.582701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.582701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.582701 (E_RNA) where: Base-Base interactions energy: -561.405 where: short stacking energy: -264.097 Base-Backbone interact. energy: -0.657 local terms energy: -279.520650 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -52.430 flat angles C4'-P-C4' energy: -58.063 flat angles P-C4'-P energy: -45.422 tors. eta vs tors. theta energy: -78.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -719.576412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.576412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.576412 (E_RNA) where: Base-Base interactions energy: -486.614 where: short stacking energy: -214.906 Base-Backbone interact. energy: 0.956 local terms energy: -233.918000 where: bonds (distance) C4'-P energy: -53.527 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -53.386 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -55.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -755.031508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.031508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.031508 (E_RNA) where: Base-Base interactions energy: -541.291 where: short stacking energy: -216.331 Base-Backbone interact. energy: -0.626 local terms energy: -213.114402 where: bonds (distance) C4'-P energy: -52.141 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -49.165 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -52.654 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: 163 Temperature: 1.250000 Total energy: -552.620849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.620849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.620849 (E_RNA) where: Base-Base interactions energy: -352.035 where: short stacking energy: -151.368 Base-Backbone interact. energy: 4.805 local terms energy: -205.390737 where: bonds (distance) C4'-P energy: -53.427 bonds (distance) P-C4' energy: -52.354 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -504.186841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.186841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.186841 (E_RNA) where: Base-Base interactions energy: -326.859 where: short stacking energy: -149.907 Base-Backbone interact. energy: 1.374 local terms energy: -178.701437 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -24.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -329.275626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.275626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.275626 (E_RNA) where: Base-Base interactions energy: -181.278 where: short stacking energy: -107.068 Base-Backbone interact. energy: -1.058 local terms energy: -146.939948 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -22.148 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: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -936.990116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.990116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.990116 (E_RNA) where: Base-Base interactions energy: -651.065 where: short stacking energy: -281.034 Base-Backbone interact. energy: -2.516 local terms energy: -283.408761 where: bonds (distance) C4'-P energy: -53.411 bonds (distance) P-C4' energy: -49.940 flat angles C4'-P-C4' energy: -55.656 flat angles P-C4'-P energy: -38.071 tors. eta vs tors. theta energy: -86.330 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: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -929.274201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.274201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.274201 (E_RNA) where: Base-Base interactions energy: -642.991 where: short stacking energy: -285.507 Base-Backbone interact. energy: -1.584 local terms energy: -284.699161 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -56.802 flat angles C4'-P-C4' energy: -63.674 flat angles P-C4'-P energy: -39.699 tors. eta vs tors. theta energy: -78.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -907.851103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.851103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.851103 (E_RNA) where: Base-Base interactions energy: -619.861 where: short stacking energy: -271.005 Base-Backbone interact. energy: -0.141 local terms energy: -287.849234 where: bonds (distance) C4'-P energy: -53.492 bonds (distance) P-C4' energy: -52.770 flat angles C4'-P-C4' energy: -60.828 flat angles P-C4'-P energy: -42.560 tors. eta vs tors. theta energy: -78.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -844.768904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.768904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.768904 (E_RNA) where: Base-Base interactions energy: -619.417 where: short stacking energy: -240.208 Base-Backbone interact. energy: 0.850 local terms energy: -226.201963 where: bonds (distance) C4'-P energy: -32.165 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -56.180 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -65.930 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: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -892.188794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.188794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.188794 (E_RNA) where: Base-Base interactions energy: -601.956 where: short stacking energy: -271.487 Base-Backbone interact. energy: 1.038 local terms energy: -291.270724 where: bonds (distance) C4'-P energy: -57.578 bonds (distance) P-C4' energy: -48.550 flat angles C4'-P-C4' energy: -62.227 flat angles P-C4'-P energy: -40.757 tors. eta vs tors. theta energy: -82.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -746.109406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.109406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.109406 (E_RNA) where: Base-Base interactions energy: -490.284 where: short stacking energy: -233.096 Base-Backbone interact. energy: -0.143 local terms energy: -255.682818 where: bonds (distance) C4'-P energy: -51.821 bonds (distance) P-C4' energy: -53.692 flat angles C4'-P-C4' energy: -53.074 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -64.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -747.649234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.649234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.649234 (E_RNA) where: Base-Base interactions energy: -521.333 where: short stacking energy: -199.150 Base-Backbone interact. energy: -1.477 local terms energy: -224.838522 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -50.790 flat angles C4'-P-C4' energy: -52.363 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -590.143264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.143264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.143264 (E_RNA) where: Base-Base interactions energy: -374.740 where: short stacking energy: -163.433 Base-Backbone interact. energy: -1.397 local terms energy: -214.006501 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -52.794 flat angles C4'-P-C4' energy: -55.509 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -38.984 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: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -493.569133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.569133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.569133 (E_RNA) where: Base-Base interactions energy: -307.619 where: short stacking energy: -139.082 Base-Backbone interact. energy: 0.798 local terms energy: -186.748360 where: bonds (distance) C4'-P energy: -46.934 bonds (distance) P-C4' energy: -53.570 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -26.813 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: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -336.920699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.920699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.920699 (E_RNA) where: Base-Base interactions energy: -176.551 where: short stacking energy: -98.319 Base-Backbone interact. energy: -2.606 local terms energy: -157.763731 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -47.744 flat angles P-C4'-P energy: -27.413 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: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -940.686505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.686505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.686505 (E_RNA) where: Base-Base interactions energy: -649.812 where: short stacking energy: -260.455 Base-Backbone interact. energy: 1.052 local terms energy: -291.926347 where: bonds (distance) C4'-P energy: -54.466 bonds (distance) P-C4' energy: -56.585 flat angles C4'-P-C4' energy: -58.643 flat angles P-C4'-P energy: -44.560 tors. eta vs tors. theta energy: -77.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -926.091437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.091437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.091437 (E_RNA) where: Base-Base interactions energy: -631.963 where: short stacking energy: -281.080 Base-Backbone interact. energy: -1.026 local terms energy: -293.101846 where: bonds (distance) C4'-P energy: -51.853 bonds (distance) P-C4' energy: -57.607 flat angles C4'-P-C4' energy: -63.886 flat angles P-C4'-P energy: -44.882 tors. eta vs tors. theta energy: -74.874 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: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -929.831074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.831074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.831074 (E_RNA) where: Base-Base interactions energy: -640.664 where: short stacking energy: -282.624 Base-Backbone interact. energy: -0.750 local terms energy: -288.416837 where: bonds (distance) C4'-P energy: -56.512 bonds (distance) P-C4' energy: -59.015 flat angles C4'-P-C4' energy: -61.594 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -80.122 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: 165 Temperature: 1.050000 Total energy: -904.647421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.647421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.647421 (E_RNA) where: Base-Base interactions energy: -625.998 where: short stacking energy: -282.683 Base-Backbone interact. energy: -0.130 local terms energy: -278.519775 where: bonds (distance) C4'-P energy: -48.392 bonds (distance) P-C4' energy: -52.239 flat angles C4'-P-C4' energy: -59.783 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -81.905 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: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -850.584447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.584447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.584447 (E_RNA) where: Base-Base interactions energy: -597.786 where: short stacking energy: -238.385 Base-Backbone interact. energy: -0.869 local terms energy: -251.929254 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -57.811 flat angles P-C4'-P energy: -38.819 tors. eta vs tors. theta energy: -60.295 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: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -754.600343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.600343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.600343 (E_RNA) where: Base-Base interactions energy: -517.491 where: short stacking energy: -218.324 Base-Backbone interact. energy: -2.729 local terms energy: -234.380228 where: bonds (distance) C4'-P energy: -54.290 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -52.024 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -57.407 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: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -721.676805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.676805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.676805 (E_RNA) where: Base-Base interactions energy: -488.239 where: short stacking energy: -227.084 Base-Backbone interact. energy: 0.385 local terms energy: -233.823016 where: bonds (distance) C4'-P energy: -46.485 bonds (distance) P-C4' energy: -56.440 flat angles C4'-P-C4' energy: -49.234 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -55.034 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: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -640.715930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.715930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.715930 (E_RNA) where: Base-Base interactions energy: -430.219 where: short stacking energy: -186.870 Base-Backbone interact. energy: 0.495 local terms energy: -210.992377 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -51.786 flat angles C4'-P-C4' energy: -56.266 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -501.004561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.004561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.004561 (E_RNA) where: Base-Base interactions energy: -331.533 where: short stacking energy: -135.376 Base-Backbone interact. energy: -1.493 local terms energy: -167.978937 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -46.516 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -32.976 tors. eta vs tors. theta energy: -18.624 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: 165 Temperature: 1.350000 Total energy: -325.269854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.269854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.269854 (E_RNA) where: Base-Base interactions energy: -159.749 where: short stacking energy: -93.266 Base-Backbone interact. energy: -0.937 local terms energy: -164.583883 where: bonds (distance) C4'-P energy: -46.149 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -48.617 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: 3.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -944.299475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.299475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.299475 (E_RNA) where: Base-Base interactions energy: -652.723 where: short stacking energy: -275.341 Base-Backbone interact. energy: 0.451 local terms energy: -292.027656 where: bonds (distance) C4'-P energy: -54.418 bonds (distance) P-C4' energy: -53.076 flat angles C4'-P-C4' energy: -56.238 flat angles P-C4'-P energy: -46.514 tors. eta vs tors. theta energy: -81.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -920.374200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.374200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.374200 (E_RNA) where: Base-Base interactions energy: -631.114 where: short stacking energy: -287.305 Base-Backbone interact. energy: 0.171 local terms energy: -289.431730 where: bonds (distance) C4'-P energy: -56.044 bonds (distance) P-C4' energy: -54.097 flat angles C4'-P-C4' energy: -67.038 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -77.103 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: 166 Temperature: 1.000000 Total energy: -917.519739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.519739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.519739 (E_RNA) where: Base-Base interactions energy: -626.136 where: short stacking energy: -276.962 Base-Backbone interact. energy: -0.045 local terms energy: -291.338503 where: bonds (distance) C4'-P energy: -54.616 bonds (distance) P-C4' energy: -52.000 flat angles C4'-P-C4' energy: -62.944 flat angles P-C4'-P energy: -43.296 tors. eta vs tors. theta energy: -78.484 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: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -884.021378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.021378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.021378 (E_RNA) where: Base-Base interactions energy: -616.183 where: short stacking energy: -282.365 Base-Backbone interact. energy: -1.059 local terms energy: -266.779718 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -49.976 flat angles C4'-P-C4' energy: -63.647 flat angles P-C4'-P energy: -36.873 tors. eta vs tors. theta energy: -83.026 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: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -847.641003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.641003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.641003 (E_RNA) where: Base-Base interactions energy: -590.877 where: short stacking energy: -244.566 Base-Backbone interact. energy: -1.026 local terms energy: -255.738375 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -55.779 flat angles C4'-P-C4' energy: -54.761 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -68.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -748.633839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.633839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.633839 (E_RNA) where: Base-Base interactions energy: -521.428 where: short stacking energy: -202.423 Base-Backbone interact. energy: -1.823 local terms energy: -225.382734 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -51.939 flat angles C4'-P-C4' energy: -50.707 flat angles P-C4'-P energy: -37.352 tors. eta vs tors. theta energy: -44.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -709.475205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.475205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.475205 (E_RNA) where: Base-Base interactions energy: -484.174 where: short stacking energy: -211.222 Base-Backbone interact. energy: -0.122 local terms energy: -225.179775 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -51.903 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -56.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -685.731948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.731948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.731948 (E_RNA) where: Base-Base interactions energy: -472.368 where: short stacking energy: -194.567 Base-Backbone interact. energy: -0.516 local terms energy: -212.847181 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -38.966 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -515.500133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.500133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.500133 (E_RNA) where: Base-Base interactions energy: -337.881 where: short stacking energy: -143.951 Base-Backbone interact. energy: -1.203 local terms energy: -176.415880 where: bonds (distance) C4'-P energy: -47.519 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -25.290 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: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -306.609764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.609764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.609764 (E_RNA) where: Base-Base interactions energy: -167.811 where: short stacking energy: -88.912 Base-Backbone interact. energy: 1.943 local terms energy: -140.741665 where: bonds (distance) C4'-P energy: -44.454 bonds (distance) P-C4' energy: -45.236 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: 3.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -966.189232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.189232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.189232 (E_RNA) where: Base-Base interactions energy: -668.061 where: short stacking energy: -274.019 Base-Backbone interact. energy: -0.905 local terms energy: -297.223522 where: bonds (distance) C4'-P energy: -54.253 bonds (distance) P-C4' energy: -59.628 flat angles C4'-P-C4' energy: -61.787 flat angles P-C4'-P energy: -43.578 tors. eta vs tors. theta energy: -77.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -921.617910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.617910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.617910 (E_RNA) where: Base-Base interactions energy: -630.739 where: short stacking energy: -283.755 Base-Backbone interact. energy: -0.125 local terms energy: -290.753521 where: bonds (distance) C4'-P energy: -55.388 bonds (distance) P-C4' energy: -58.609 flat angles C4'-P-C4' energy: -65.090 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -81.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -903.660085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.660085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.660085 (E_RNA) where: Base-Base interactions energy: -627.781 where: short stacking energy: -281.181 Base-Backbone interact. energy: 0.131 local terms energy: -276.010552 where: bonds (distance) C4'-P energy: -48.797 bonds (distance) P-C4' energy: -55.136 flat angles C4'-P-C4' energy: -58.473 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -79.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -905.040377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.040377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.040377 (E_RNA) where: Base-Base interactions energy: -622.388 where: short stacking energy: -293.159 Base-Backbone interact. energy: -0.213 local terms energy: -282.439126 where: bonds (distance) C4'-P energy: -49.650 bonds (distance) P-C4' energy: -56.147 flat angles C4'-P-C4' energy: -62.555 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -82.450 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: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -833.951922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.951922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.951922 (E_RNA) where: Base-Base interactions energy: -584.367 where: short stacking energy: -239.213 Base-Backbone interact. energy: -1.330 local terms energy: -248.255538 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -50.062 flat angles P-C4'-P energy: -39.659 tors. eta vs tors. theta energy: -62.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -764.181311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.181311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.181311 (E_RNA) where: Base-Base interactions energy: -543.668 where: short stacking energy: -220.018 Base-Backbone interact. energy: -0.993 local terms energy: -219.520464 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -56.932 flat angles C4'-P-C4' energy: -44.661 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -49.452 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: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -700.791008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.791008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.791008 (E_RNA) where: Base-Base interactions energy: -477.280 where: short stacking energy: -207.125 Base-Backbone interact. energy: 0.213 local terms energy: -223.723649 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -53.041 flat angles C4'-P-C4' energy: -53.478 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -47.675 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: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -714.308296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.308296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.308296 (E_RNA) where: Base-Base interactions energy: -481.195 where: short stacking energy: -201.403 Base-Backbone interact. energy: -1.180 local terms energy: -231.933634 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -50.024 flat angles P-C4'-P energy: -39.592 tors. eta vs tors. theta energy: -50.231 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: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -502.168485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.168485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.168485 (E_RNA) where: Base-Base interactions energy: -312.663 where: short stacking energy: -142.955 Base-Backbone interact. energy: -1.920 local terms energy: -187.585633 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -36.130 tors. eta vs tors. theta energy: -13.569 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: 167 Temperature: 1.350000 Total energy: -299.452424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.452424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.452424 (E_RNA) where: Base-Base interactions energy: -151.733 where: short stacking energy: -87.048 Base-Backbone interact. energy: -2.374 local terms energy: -145.344914 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: 8.653 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: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -956.985531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.985531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.985531 (E_RNA) where: Base-Base interactions energy: -668.378 where: short stacking energy: -272.937 Base-Backbone interact. energy: -0.900 local terms energy: -287.707977 where: bonds (distance) C4'-P energy: -56.195 bonds (distance) P-C4' energy: -49.338 flat angles C4'-P-C4' energy: -64.117 flat angles P-C4'-P energy: -36.225 tors. eta vs tors. theta energy: -81.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -916.477711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.477711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.477711 (E_RNA) where: Base-Base interactions energy: -630.588 where: short stacking energy: -289.727 Base-Backbone interact. energy: -0.741 local terms energy: -285.148650 where: bonds (distance) C4'-P energy: -51.324 bonds (distance) P-C4' energy: -56.027 flat angles C4'-P-C4' energy: -62.600 flat angles P-C4'-P energy: -39.276 tors. eta vs tors. theta energy: -75.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -911.897639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.897639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.897639 (E_RNA) where: Base-Base interactions energy: -633.685 where: short stacking energy: -283.141 Base-Backbone interact. energy: -0.454 local terms energy: -277.759314 where: bonds (distance) C4'-P energy: -50.156 bonds (distance) P-C4' energy: -51.882 flat angles C4'-P-C4' energy: -58.899 flat angles P-C4'-P energy: -37.795 tors. eta vs tors. theta energy: -79.028 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: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -866.271047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.271047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.271047 (E_RNA) where: Base-Base interactions energy: -592.475 where: short stacking energy: -273.769 Base-Backbone interact. energy: -1.621 local terms energy: -272.174971 where: bonds (distance) C4'-P energy: -50.616 bonds (distance) P-C4' energy: -49.586 flat angles C4'-P-C4' energy: -52.038 flat angles P-C4'-P energy: -40.237 tors. eta vs tors. theta energy: -79.698 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: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -845.728268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.728268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.728268 (E_RNA) where: Base-Base interactions energy: -583.881 where: short stacking energy: -256.726 Base-Backbone interact. energy: -1.985 local terms energy: -259.861764 where: bonds (distance) C4'-P energy: -51.783 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -55.531 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -69.036 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: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -745.066637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.066637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.066637 (E_RNA) where: Base-Base interactions energy: -525.309 where: short stacking energy: -208.807 Base-Backbone interact. energy: -1.507 local terms energy: -218.250515 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -38.997 tors. eta vs tors. theta energy: -44.618 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: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -693.844266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.844266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.844266 (E_RNA) where: Base-Base interactions energy: -469.475 where: short stacking energy: -212.721 Base-Backbone interact. energy: -0.778 local terms energy: -223.591164 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -36.917 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -36.927 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -686.027021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.027021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.027021 (E_RNA) where: Base-Base interactions energy: -472.513 where: short stacking energy: -205.243 Base-Backbone interact. energy: 2.508 local terms energy: -216.022600 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -54.067 flat angles C4'-P-C4' energy: -55.252 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -42.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -492.955354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.955354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.955354 (E_RNA) where: Base-Base interactions energy: -325.406 where: short stacking energy: -157.960 Base-Backbone interact. energy: -1.101 local terms energy: -166.447772 where: bonds (distance) C4'-P energy: -44.692 bonds (distance) P-C4' energy: -41.684 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -22.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -328.141846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.141846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.141846 (E_RNA) where: Base-Base interactions energy: -188.168 where: short stacking energy: -91.765 Base-Backbone interact. energy: -0.686 local terms energy: -139.287488 where: bonds (distance) C4'-P energy: -44.563 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: 2.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -946.008467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.008467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.008467 (E_RNA) where: Base-Base interactions energy: -646.611 where: short stacking energy: -263.027 Base-Backbone interact. energy: -1.920 local terms energy: -297.477789 where: bonds (distance) C4'-P energy: -60.719 bonds (distance) P-C4' energy: -55.911 flat angles C4'-P-C4' energy: -57.338 flat angles P-C4'-P energy: -40.360 tors. eta vs tors. theta energy: -83.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -934.958936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.958936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.958936 (E_RNA) where: Base-Base interactions energy: -640.498 where: short stacking energy: -290.840 Base-Backbone interact. energy: -1.748 local terms energy: -292.712388 where: bonds (distance) C4'-P energy: -51.085 bonds (distance) P-C4' energy: -61.005 flat angles C4'-P-C4' energy: -59.493 flat angles P-C4'-P energy: -40.765 tors. eta vs tors. theta energy: -80.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -880.517260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.517260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.517260 (E_RNA) where: Base-Base interactions energy: -599.015 where: short stacking energy: -257.642 Base-Backbone interact. energy: 0.152 local terms energy: -281.654237 where: bonds (distance) C4'-P energy: -55.111 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -60.677 flat angles P-C4'-P energy: -40.659 tors. eta vs tors. theta energy: -78.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -878.529730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.529730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.529730 (E_RNA) where: Base-Base interactions energy: -606.308 where: short stacking energy: -263.589 Base-Backbone interact. energy: 3.992 local terms energy: -276.213882 where: bonds (distance) C4'-P energy: -54.002 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -61.956 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -77.212 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: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -850.317898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.317898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.317898 (E_RNA) where: Base-Base interactions energy: -603.633 where: short stacking energy: -248.825 Base-Backbone interact. energy: -1.338 local terms energy: -245.347375 where: bonds (distance) C4'-P energy: -44.903 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -51.404 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -66.800 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: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -750.126351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.126351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.126351 (E_RNA) where: Base-Base interactions energy: -516.925 where: short stacking energy: -199.471 Base-Backbone interact. energy: 0.307 local terms energy: -233.508867 where: bonds (distance) C4'-P energy: -44.111 bonds (distance) P-C4' energy: -53.826 flat angles C4'-P-C4' energy: -53.077 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -55.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -644.959515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.959515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.959515 (E_RNA) where: Base-Base interactions energy: -416.402 where: short stacking energy: -192.824 Base-Backbone interact. energy: -0.921 local terms energy: -227.636449 where: bonds (distance) C4'-P energy: -50.783 bonds (distance) P-C4' energy: -51.055 flat angles C4'-P-C4' energy: -46.494 flat angles P-C4'-P energy: -36.659 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -628.403968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.403968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.403968 (E_RNA) where: Base-Base interactions energy: -420.772 where: short stacking energy: -181.013 Base-Backbone interact. energy: -2.297 local terms energy: -205.335396 where: bonds (distance) C4'-P energy: -48.965 bonds (distance) P-C4' energy: -51.612 flat angles C4'-P-C4' energy: -41.357 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -35.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -501.711909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.711909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.711909 (E_RNA) where: Base-Base interactions energy: -317.290 where: short stacking energy: -152.109 Base-Backbone interact. energy: -0.909 local terms energy: -183.512933 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -48.142 flat angles P-C4'-P energy: -30.795 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: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -366.770992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.770992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.770992 (E_RNA) where: Base-Base interactions energy: -201.572 where: short stacking energy: -103.748 Base-Backbone interact. energy: -1.036 local terms energy: -164.163332 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -44.579 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -9.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -930.045147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.045147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.045147 (E_RNA) where: Base-Base interactions energy: -654.956 where: short stacking energy: -277.974 Base-Backbone interact. energy: -2.679 local terms energy: -272.409465 where: bonds (distance) C4'-P energy: -47.821 bonds (distance) P-C4' energy: -54.081 flat angles C4'-P-C4' energy: -52.788 flat angles P-C4'-P energy: -39.167 tors. eta vs tors. theta energy: -78.553 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: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -919.839540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.839540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.839540 (E_RNA) where: Base-Base interactions energy: -637.461 where: short stacking energy: -283.221 Base-Backbone interact. energy: 1.374 local terms energy: -283.752680 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -58.441 flat angles C4'-P-C4' energy: -58.216 flat angles P-C4'-P energy: -43.262 tors. eta vs tors. theta energy: -79.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -910.664793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.664793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.664793 (E_RNA) where: Base-Base interactions energy: -648.089 where: short stacking energy: -290.625 Base-Backbone interact. energy: -0.505 local terms energy: -262.070793 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -52.132 flat angles C4'-P-C4' energy: -58.839 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -79.749 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: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -834.515936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.515936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.515936 (E_RNA) where: Base-Base interactions energy: -576.315 where: short stacking energy: -260.359 Base-Backbone interact. energy: 3.155 local terms energy: -261.355461 where: bonds (distance) C4'-P energy: -51.926 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -53.487 flat angles P-C4'-P energy: -37.142 tors. eta vs tors. theta energy: -70.244 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: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -866.910794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.910794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.910794 (E_RNA) where: Base-Base interactions energy: -610.324 where: short stacking energy: -252.230 Base-Backbone interact. energy: 0.088 local terms energy: -256.674428 where: bonds (distance) C4'-P energy: -53.338 bonds (distance) P-C4' energy: -49.656 flat angles C4'-P-C4' energy: -52.525 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -66.219 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: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -761.490394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.490394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.490394 (E_RNA) where: Base-Base interactions energy: -530.682 where: short stacking energy: -213.289 Base-Backbone interact. energy: -0.391 local terms energy: -230.417338 where: bonds (distance) C4'-P energy: -46.616 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -50.784 flat angles P-C4'-P energy: -36.988 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -660.874553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.874553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.874553 (E_RNA) where: Base-Base interactions energy: -434.026 where: short stacking energy: -186.581 Base-Backbone interact. energy: -1.222 local terms energy: -225.625812 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -47.254 flat angles P-C4'-P energy: -37.264 tors. eta vs tors. theta energy: -52.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -613.453289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.453289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.453289 (E_RNA) where: Base-Base interactions energy: -398.986 where: short stacking energy: -184.536 Base-Backbone interact. energy: -0.608 local terms energy: -213.859405 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -43.765 flat angles C4'-P-C4' energy: -48.808 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -45.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -503.887847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.887847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.887847 (E_RNA) where: Base-Base interactions energy: -333.056 where: short stacking energy: -164.719 Base-Backbone interact. energy: -0.554 local terms energy: -170.278574 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -31.618 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: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -347.865940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.865940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.865940 (E_RNA) where: Base-Base interactions energy: -194.498 where: short stacking energy: -107.693 Base-Backbone interact. energy: -0.903 local terms energy: -152.464705 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -41.730 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -2.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -958.477271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.477271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.477271 (E_RNA) where: Base-Base interactions energy: -661.300 where: short stacking energy: -295.933 Base-Backbone interact. energy: -1.116 local terms energy: -296.061409 where: bonds (distance) C4'-P energy: -49.092 bonds (distance) P-C4' energy: -57.702 flat angles C4'-P-C4' energy: -60.990 flat angles P-C4'-P energy: -41.363 tors. eta vs tors. theta energy: -86.916 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: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -939.431281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.431281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.431281 (E_RNA) where: Base-Base interactions energy: -645.291 where: short stacking energy: -284.974 Base-Backbone interact. energy: -1.572 local terms energy: -292.568704 where: bonds (distance) C4'-P energy: -52.020 bonds (distance) P-C4' energy: -50.468 flat angles C4'-P-C4' energy: -66.498 flat angles P-C4'-P energy: -40.089 tors. eta vs tors. theta energy: -83.495 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: 171 Temperature: 1.000000 Total energy: -878.591220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.591220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.591220 (E_RNA) where: Base-Base interactions energy: -601.071 where: short stacking energy: -268.068 Base-Backbone interact. energy: -0.594 local terms energy: -276.926764 where: bonds (distance) C4'-P energy: -55.598 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -56.731 flat angles P-C4'-P energy: -37.184 tors. eta vs tors. theta energy: -78.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -876.479240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.479240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.479240 (E_RNA) where: Base-Base interactions energy: -613.184 where: short stacking energy: -249.931 Base-Backbone interact. energy: -0.470 local terms energy: -262.825690 where: bonds (distance) C4'-P energy: -54.428 bonds (distance) P-C4' energy: -49.052 flat angles C4'-P-C4' energy: -57.233 flat angles P-C4'-P energy: -33.273 tors. eta vs tors. theta energy: -68.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -824.709084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.709084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.709084 (E_RNA) where: Base-Base interactions energy: -568.037 where: short stacking energy: -261.197 Base-Backbone interact. energy: 0.198 local terms energy: -256.870952 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -56.869 flat angles C4'-P-C4' energy: -52.140 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -70.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -768.328521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.328521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.328521 (E_RNA) where: Base-Base interactions energy: -536.326 where: short stacking energy: -213.630 Base-Backbone interact. energy: 0.044 local terms energy: -232.045929 where: bonds (distance) C4'-P energy: -49.574 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -46.440 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -56.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -712.820956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.820956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.820956 (E_RNA) where: Base-Base interactions energy: -467.195 where: short stacking energy: -221.681 Base-Backbone interact. energy: -0.431 local terms energy: -245.194523 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -57.652 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -59.677 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: 171 Temperature: 1.250000 Total energy: -636.755170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.755170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.755170 (E_RNA) where: Base-Base interactions energy: -429.161 where: short stacking energy: -170.173 Base-Backbone interact. energy: -1.078 local terms energy: -206.516242 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -50.082 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -33.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -473.064120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.064120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.064120 (E_RNA) where: Base-Base interactions energy: -301.421 where: short stacking energy: -142.486 Base-Backbone interact. energy: 2.193 local terms energy: -173.835800 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -52.080 flat angles P-C4'-P energy: -16.680 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: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -345.232878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.232878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.232878 (E_RNA) where: Base-Base interactions energy: -172.022 where: short stacking energy: -98.763 Base-Backbone interact. energy: 0.384 local terms energy: -173.594650 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -49.873 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -11.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -950.735921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.735921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.735921 (E_RNA) where: Base-Base interactions energy: -660.214 where: short stacking energy: -281.765 Base-Backbone interact. energy: -1.332 local terms energy: -289.189567 where: bonds (distance) C4'-P energy: -50.671 bonds (distance) P-C4' energy: -56.322 flat angles C4'-P-C4' energy: -60.268 flat angles P-C4'-P energy: -41.385 tors. eta vs tors. theta energy: -80.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -932.945312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.945312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.945312 (E_RNA) where: Base-Base interactions energy: -656.526 where: short stacking energy: -272.391 Base-Backbone interact. energy: -1.612 local terms energy: -274.807448 where: bonds (distance) C4'-P energy: -56.577 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -56.140 flat angles P-C4'-P energy: -35.468 tors. eta vs tors. theta energy: -74.432 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: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -873.828458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.828458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.828458 (E_RNA) where: Base-Base interactions energy: -598.700 where: short stacking energy: -251.550 Base-Backbone interact. energy: 0.384 local terms energy: -275.512270 where: bonds (distance) C4'-P energy: -50.842 bonds (distance) P-C4' energy: -51.129 flat angles C4'-P-C4' energy: -61.708 flat angles P-C4'-P energy: -43.658 tors. eta vs tors. theta energy: -68.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -845.396945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.396945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.396945 (E_RNA) where: Base-Base interactions energy: -590.109 where: short stacking energy: -252.412 Base-Backbone interact. energy: 0.427 local terms energy: -255.714624 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -50.283 flat angles C4'-P-C4' energy: -59.968 flat angles P-C4'-P energy: -39.697 tors. eta vs tors. theta energy: -63.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -779.339124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.339124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.339124 (E_RNA) where: Base-Base interactions energy: -537.719 where: short stacking energy: -210.943 Base-Backbone interact. energy: -0.243 local terms energy: -241.377246 where: bonds (distance) C4'-P energy: -51.044 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -49.620 flat angles P-C4'-P energy: -43.577 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -763.296674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.296674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.296674 (E_RNA) where: Base-Base interactions energy: -521.279 where: short stacking energy: -238.585 Base-Backbone interact. energy: -1.054 local terms energy: -240.964218 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -52.322 flat angles P-C4'-P energy: -34.162 tors. eta vs tors. theta energy: -62.890 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: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -680.637202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.637202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.637202 (E_RNA) where: Base-Base interactions energy: -438.736 where: short stacking energy: -193.399 Base-Backbone interact. energy: -0.847 local terms energy: -241.054460 where: bonds (distance) C4'-P energy: -49.462 bonds (distance) P-C4' energy: -46.996 flat angles C4'-P-C4' energy: -57.768 flat angles P-C4'-P energy: -36.395 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -632.689430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.689430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.689430 (E_RNA) where: Base-Base interactions energy: -412.874 where: short stacking energy: -172.800 Base-Backbone interact. energy: -0.423 local terms energy: -219.392141 where: bonds (distance) C4'-P energy: -48.494 bonds (distance) P-C4' energy: -41.070 flat angles C4'-P-C4' energy: -47.494 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -462.188159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.188159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.188159 (E_RNA) where: Base-Base interactions energy: -287.273 where: short stacking energy: -148.127 Base-Backbone interact. energy: 1.745 local terms energy: -176.660032 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -54.388 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -28.212 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: 172 Temperature: 1.350000 Total energy: -333.309353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.309353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.309353 (E_RNA) where: Base-Base interactions energy: -164.020 where: short stacking energy: -94.842 Base-Backbone interact. energy: 2.527 local terms energy: -171.815940 where: bonds (distance) C4'-P energy: -51.094 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -44.572 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -15.699 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: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -954.576797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.576797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.576797 (E_RNA) where: Base-Base interactions energy: -670.279 where: short stacking energy: -296.970 Base-Backbone interact. energy: -0.787 local terms energy: -283.510691 where: bonds (distance) C4'-P energy: -49.029 bonds (distance) P-C4' energy: -47.310 flat angles C4'-P-C4' energy: -62.441 flat angles P-C4'-P energy: -44.426 tors. eta vs tors. theta energy: -80.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -923.988002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.988002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.988002 (E_RNA) where: Base-Base interactions energy: -644.005 where: short stacking energy: -265.008 Base-Backbone interact. energy: -0.696 local terms energy: -279.286852 where: bonds (distance) C4'-P energy: -51.573 bonds (distance) P-C4' energy: -58.282 flat angles C4'-P-C4' energy: -55.841 flat angles P-C4'-P energy: -36.532 tors. eta vs tors. theta energy: -77.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -896.898625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.898625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.898625 (E_RNA) where: Base-Base interactions energy: -641.432 where: short stacking energy: -267.782 Base-Backbone interact. energy: -3.613 local terms energy: -251.853829 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -52.182 flat angles P-C4'-P energy: -40.295 tors. eta vs tors. theta energy: -67.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -858.227863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.227863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.227863 (E_RNA) where: Base-Base interactions energy: -596.080 where: short stacking energy: -255.586 Base-Backbone interact. energy: -0.579 local terms energy: -261.569099 where: bonds (distance) C4'-P energy: -60.709 bonds (distance) P-C4' energy: -48.799 flat angles C4'-P-C4' energy: -55.078 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -67.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -794.396463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.396463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.396463 (E_RNA) where: Base-Base interactions energy: -547.401 where: short stacking energy: -212.078 Base-Backbone interact. energy: -2.729 local terms energy: -244.266316 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -53.323 flat angles C4'-P-C4' energy: -57.825 flat angles P-C4'-P energy: -35.835 tors. eta vs tors. theta energy: -53.571 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: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -688.717789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.717789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.717789 (E_RNA) where: Base-Base interactions energy: -455.008 where: short stacking energy: -211.315 Base-Backbone interact. energy: -1.820 local terms energy: -231.889470 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -56.202 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -52.985 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: 173 Temperature: 1.200000 Total energy: -766.187807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.187807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.187807 (E_RNA) where: Base-Base interactions energy: -518.501 where: short stacking energy: -218.959 Base-Backbone interact. energy: -0.451 local terms energy: -247.236546 where: bonds (distance) C4'-P energy: -52.917 bonds (distance) P-C4' energy: -50.977 flat angles C4'-P-C4' energy: -59.660 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -630.372443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.372443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.372443 (E_RNA) where: Base-Base interactions energy: -420.341 where: short stacking energy: -181.464 Base-Backbone interact. energy: 0.239 local terms energy: -210.270924 where: bonds (distance) C4'-P energy: -38.372 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -51.613 flat angles P-C4'-P energy: -38.031 tors. eta vs tors. theta energy: -34.030 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: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -455.324289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.324289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.324289 (E_RNA) where: Base-Base interactions energy: -276.127 where: short stacking energy: -121.545 Base-Backbone interact. energy: -1.004 local terms energy: -178.192498 where: bonds (distance) C4'-P energy: -51.336 bonds (distance) P-C4' energy: -48.482 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -19.286 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: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -326.723809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.723809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.723809 (E_RNA) where: Base-Base interactions energy: -171.038 where: short stacking energy: -100.207 Base-Backbone interact. energy: -2.733 local terms energy: -152.953589 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -36.388 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -16.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -947.694525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.694525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.694525 (E_RNA) where: Base-Base interactions energy: -666.404 where: short stacking energy: -284.569 Base-Backbone interact. energy: -0.683 local terms energy: -280.607166 where: bonds (distance) C4'-P energy: -48.546 bonds (distance) P-C4' energy: -51.125 flat angles C4'-P-C4' energy: -60.379 flat angles P-C4'-P energy: -44.839 tors. eta vs tors. theta energy: -75.719 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: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -923.497022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.497022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.497022 (E_RNA) where: Base-Base interactions energy: -643.890 where: short stacking energy: -279.689 Base-Backbone interact. energy: -1.377 local terms energy: -278.229269 where: bonds (distance) C4'-P energy: -54.445 bonds (distance) P-C4' energy: -49.573 flat angles C4'-P-C4' energy: -56.121 flat angles P-C4'-P energy: -37.947 tors. eta vs tors. theta energy: -80.143 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: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -885.610429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.610429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.610429 (E_RNA) where: Base-Base interactions energy: -614.844 where: short stacking energy: -259.242 Base-Backbone interact. energy: -0.403 local terms energy: -270.362996 where: bonds (distance) C4'-P energy: -49.228 bonds (distance) P-C4' energy: -54.907 flat angles C4'-P-C4' energy: -57.348 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -72.303 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: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -865.675685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.675685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.675685 (E_RNA) where: Base-Base interactions energy: -609.119 where: short stacking energy: -232.439 Base-Backbone interact. energy: -0.393 local terms energy: -256.164493 where: bonds (distance) C4'-P energy: -56.430 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -49.742 flat angles P-C4'-P energy: -38.303 tors. eta vs tors. theta energy: -65.197 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: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -779.928030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.928030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.928030 (E_RNA) where: Base-Base interactions energy: -543.390 where: short stacking energy: -222.350 Base-Backbone interact. energy: -1.693 local terms energy: -234.844303 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -53.263 flat angles C4'-P-C4' energy: -49.805 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -57.859 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: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -720.378299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.378299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.378299 (E_RNA) where: Base-Base interactions energy: -479.744 where: short stacking energy: -215.719 Base-Backbone interact. energy: 1.242 local terms energy: -241.876257 where: bonds (distance) C4'-P energy: -37.296 bonds (distance) P-C4' energy: -50.157 flat angles C4'-P-C4' energy: -55.902 flat angles P-C4'-P energy: -37.893 tors. eta vs tors. theta energy: -60.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -765.446077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.446077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.446077 (E_RNA) where: Base-Base interactions energy: -519.199 where: short stacking energy: -232.055 Base-Backbone interact. energy: 0.041 local terms energy: -246.287907 where: bonds (distance) C4'-P energy: -48.081 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -55.603 flat angles P-C4'-P energy: -39.748 tors. eta vs tors. theta energy: -60.839 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: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -677.672906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.672906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.672906 (E_RNA) where: Base-Base interactions energy: -453.779 where: short stacking energy: -217.469 Base-Backbone interact. energy: 0.652 local terms energy: -224.545342 where: bonds (distance) C4'-P energy: -33.903 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -56.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -448.969898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.969898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.969898 (E_RNA) where: Base-Base interactions energy: -282.528 where: short stacking energy: -144.968 Base-Backbone interact. energy: -0.813 local terms energy: -165.628594 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -49.396 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -29.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -341.631780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.631780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.631780 (E_RNA) where: Base-Base interactions energy: -167.423 where: short stacking energy: -100.554 Base-Backbone interact. energy: -2.000 local terms energy: -172.208363 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -46.151 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -30.526 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: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -946.026886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.026886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.026886 (E_RNA) where: Base-Base interactions energy: -666.743 where: short stacking energy: -272.162 Base-Backbone interact. energy: -2.216 local terms energy: -277.067679 where: bonds (distance) C4'-P energy: -52.495 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -60.135 flat angles P-C4'-P energy: -37.217 tors. eta vs tors. theta energy: -80.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -935.586585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.586585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.586585 (E_RNA) where: Base-Base interactions energy: -643.023 where: short stacking energy: -286.104 Base-Backbone interact. energy: -0.534 local terms energy: -292.029914 where: bonds (distance) C4'-P energy: -57.002 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -63.040 flat angles P-C4'-P energy: -38.645 tors. eta vs tors. theta energy: -84.164 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: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -869.605960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.605960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.605960 (E_RNA) where: Base-Base interactions energy: -584.150 where: short stacking energy: -265.514 Base-Backbone interact. energy: -0.701 local terms energy: -284.754938 where: bonds (distance) C4'-P energy: -59.361 bonds (distance) P-C4' energy: -54.715 flat angles C4'-P-C4' energy: -59.102 flat angles P-C4'-P energy: -42.595 tors. eta vs tors. theta energy: -68.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -863.411285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.411285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.411285 (E_RNA) where: Base-Base interactions energy: -616.883 where: short stacking energy: -253.707 Base-Backbone interact. energy: -0.742 local terms energy: -245.786907 where: bonds (distance) C4'-P energy: -51.602 bonds (distance) P-C4' energy: -48.109 flat angles C4'-P-C4' energy: -52.081 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -67.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -809.919939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.919939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.919939 (E_RNA) where: Base-Base interactions energy: -576.253 where: short stacking energy: -222.707 Base-Backbone interact. energy: -1.748 local terms energy: -231.918872 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -54.186 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -38.342 tors. eta vs tors. theta energy: -54.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -754.639338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.639338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.639338 (E_RNA) where: Base-Base interactions energy: -530.507 where: short stacking energy: -238.068 Base-Backbone interact. energy: -1.985 local terms energy: -222.148237 where: bonds (distance) C4'-P energy: -43.290 bonds (distance) P-C4' energy: -50.179 flat angles C4'-P-C4' energy: -46.974 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -61.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -703.912664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.912664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.912664 (E_RNA) where: Base-Base interactions energy: -468.403 where: short stacking energy: -217.876 Base-Backbone interact. energy: -2.182 local terms energy: -233.327833 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -56.935 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -58.835 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: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -642.908453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.908453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.908453 (E_RNA) where: Base-Base interactions energy: -424.026 where: short stacking energy: -186.466 Base-Backbone interact. energy: -0.402 local terms energy: -218.480626 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -47.811 flat angles C4'-P-C4' energy: -49.281 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -40.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -480.142873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.142873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.142873 (E_RNA) where: Base-Base interactions energy: -306.901 where: short stacking energy: -138.560 Base-Backbone interact. energy: -1.359 local terms energy: -171.883025 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -24.928 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: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -332.445917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.445917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.445917 (E_RNA) where: Base-Base interactions energy: -156.808 where: short stacking energy: -97.221 Base-Backbone interact. energy: -0.330 local terms energy: -175.307716 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -50.217 flat angles C4'-P-C4' energy: -44.816 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -9.364 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: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -945.673966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.673966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.673966 (E_RNA) where: Base-Base interactions energy: -653.289 where: short stacking energy: -263.268 Base-Backbone interact. energy: -3.143 local terms energy: -289.242057 where: bonds (distance) C4'-P energy: -53.006 bonds (distance) P-C4' energy: -55.555 flat angles C4'-P-C4' energy: -63.765 flat angles P-C4'-P energy: -38.957 tors. eta vs tors. theta energy: -77.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -949.015008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.015008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.015008 (E_RNA) where: Base-Base interactions energy: -648.217 where: short stacking energy: -293.724 Base-Backbone interact. energy: -1.165 local terms energy: -299.632671 where: bonds (distance) C4'-P energy: -57.814 bonds (distance) P-C4' energy: -58.920 flat angles C4'-P-C4' energy: -58.875 flat angles P-C4'-P energy: -43.148 tors. eta vs tors. theta energy: -80.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -871.754050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.754050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.754050 (E_RNA) where: Base-Base interactions energy: -595.121 where: short stacking energy: -246.165 Base-Backbone interact. energy: -0.581 local terms energy: -276.052157 where: bonds (distance) C4'-P energy: -54.705 bonds (distance) P-C4' energy: -53.351 flat angles C4'-P-C4' energy: -62.224 flat angles P-C4'-P energy: -39.114 tors. eta vs tors. theta energy: -66.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -863.155116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.155116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.155116 (E_RNA) where: Base-Base interactions energy: -590.971 where: short stacking energy: -265.496 Base-Backbone interact. energy: -1.568 local terms energy: -270.616518 where: bonds (distance) C4'-P energy: -61.696 bonds (distance) P-C4' energy: -50.113 flat angles C4'-P-C4' energy: -53.948 flat angles P-C4'-P energy: -38.631 tors. eta vs tors. theta energy: -66.229 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: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -807.243154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.243154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.243154 (E_RNA) where: Base-Base interactions energy: -567.840 where: short stacking energy: -220.433 Base-Backbone interact. energy: -0.440 local terms energy: -238.962506 where: bonds (distance) C4'-P energy: -49.626 bonds (distance) P-C4' energy: -53.692 flat angles C4'-P-C4' energy: -46.129 flat angles P-C4'-P energy: -39.565 tors. eta vs tors. theta energy: -49.950 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: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -815.295947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.295947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.295947 (E_RNA) where: Base-Base interactions energy: -555.658 where: short stacking energy: -244.707 Base-Backbone interact. energy: -1.002 local terms energy: -258.635135 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -52.684 flat angles C4'-P-C4' energy: -57.789 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -70.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -623.954627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.954627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.954627 (E_RNA) where: Base-Base interactions energy: -412.751 where: short stacking energy: -181.567 Base-Backbone interact. energy: -0.190 local terms energy: -211.013752 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -52.147 flat angles C4'-P-C4' energy: -52.569 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -649.321691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.321691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.321691 (E_RNA) where: Base-Base interactions energy: -432.016 where: short stacking energy: -206.322 Base-Backbone interact. energy: -0.190 local terms energy: -217.114878 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -47.985 flat angles P-C4'-P energy: -34.458 tors. eta vs tors. theta energy: -51.686 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: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -474.361807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.361807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.361807 (E_RNA) where: Base-Base interactions energy: -300.750 where: short stacking energy: -150.655 Base-Backbone interact. energy: -0.302 local terms energy: -173.309420 where: bonds (distance) C4'-P energy: -49.971 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -29.813 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: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -321.589961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.589961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.589961 (E_RNA) where: Base-Base interactions energy: -146.279 where: short stacking energy: -87.141 Base-Backbone interact. energy: -0.743 local terms energy: -174.568147 where: bonds (distance) C4'-P energy: -59.493 bonds (distance) P-C4' energy: -54.211 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -0.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -931.012970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.012970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.012970 (E_RNA) where: Base-Base interactions energy: -646.221 where: short stacking energy: -265.004 Base-Backbone interact. energy: -1.904 local terms energy: -282.887745 where: bonds (distance) C4'-P energy: -47.003 bonds (distance) P-C4' energy: -56.095 flat angles C4'-P-C4' energy: -64.116 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -78.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -921.591606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.591606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.591606 (E_RNA) where: Base-Base interactions energy: -623.983 where: short stacking energy: -269.158 Base-Backbone interact. energy: -0.111 local terms energy: -297.497257 where: bonds (distance) C4'-P energy: -49.021 bonds (distance) P-C4' energy: -60.881 flat angles C4'-P-C4' energy: -63.545 flat angles P-C4'-P energy: -43.617 tors. eta vs tors. theta energy: -80.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -872.091212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.091212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.091212 (E_RNA) where: Base-Base interactions energy: -612.924 where: short stacking energy: -243.480 Base-Backbone interact. energy: -2.125 local terms energy: -257.042104 where: bonds (distance) C4'-P energy: -45.320 bonds (distance) P-C4' energy: -56.609 flat angles C4'-P-C4' energy: -56.095 flat angles P-C4'-P energy: -37.430 tors. eta vs tors. theta energy: -61.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -860.285437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.285437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.285437 (E_RNA) where: Base-Base interactions energy: -582.710 where: short stacking energy: -278.267 Base-Backbone interact. energy: -0.816 local terms energy: -276.759722 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -53.480 flat angles C4'-P-C4' energy: -64.325 flat angles P-C4'-P energy: -38.986 tors. eta vs tors. theta energy: -75.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -813.303636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.303636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.303636 (E_RNA) where: Base-Base interactions energy: -585.322 where: short stacking energy: -219.910 Base-Backbone interact. energy: -1.039 local terms energy: -226.942847 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -46.864 flat angles C4'-P-C4' energy: -53.288 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -51.426 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: 177 Temperature: 1.150000 Total energy: -807.786916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.786916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.786916 (E_RNA) where: Base-Base interactions energy: -537.095 where: short stacking energy: -242.184 Base-Backbone interact. energy: -0.841 local terms energy: -269.851665 where: bonds (distance) C4'-P energy: -49.015 bonds (distance) P-C4' energy: -52.880 flat angles C4'-P-C4' energy: -55.391 flat angles P-C4'-P energy: -36.170 tors. eta vs tors. theta energy: -76.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -708.176288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.176288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.176288 (E_RNA) where: Base-Base interactions energy: -482.090 where: short stacking energy: -203.254 Base-Backbone interact. energy: 0.456 local terms energy: -226.542551 where: bonds (distance) C4'-P energy: -39.466 bonds (distance) P-C4' energy: -48.802 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -41.126 tors. eta vs tors. theta energy: -45.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -678.862762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.862762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.862762 (E_RNA) where: Base-Base interactions energy: -450.829 where: short stacking energy: -191.237 Base-Backbone interact. energy: 1.654 local terms energy: -229.688397 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -45.107 flat angles C4'-P-C4' energy: -45.734 flat angles P-C4'-P energy: -43.481 tors. eta vs tors. theta energy: -55.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -456.005321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.005321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.005321 (E_RNA) where: Base-Base interactions energy: -281.714 where: short stacking energy: -126.465 Base-Backbone interact. energy: -0.040 local terms energy: -174.251586 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -37.411 flat angles C4'-P-C4' energy: -42.625 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -16.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -340.952708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.952708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.952708 (E_RNA) where: Base-Base interactions energy: -180.549 where: short stacking energy: -105.431 Base-Backbone interact. energy: -1.269 local terms energy: -159.134548 where: bonds (distance) C4'-P energy: -42.000 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -9.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -949.029761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.029761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.029761 (E_RNA) where: Base-Base interactions energy: -654.803 where: short stacking energy: -306.213 Base-Backbone interact. energy: -0.918 local terms energy: -293.309272 where: bonds (distance) C4'-P energy: -48.984 bonds (distance) P-C4' energy: -57.150 flat angles C4'-P-C4' energy: -60.449 flat angles P-C4'-P energy: -45.712 tors. eta vs tors. theta energy: -81.014 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: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -917.625121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.625121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.625121 (E_RNA) where: Base-Base interactions energy: -634.067 where: short stacking energy: -252.736 Base-Backbone interact. energy: -1.910 local terms energy: -281.648019 where: bonds (distance) C4'-P energy: -47.290 bonds (distance) P-C4' energy: -58.717 flat angles C4'-P-C4' energy: -57.864 flat angles P-C4'-P energy: -46.693 tors. eta vs tors. theta energy: -71.084 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: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -868.280801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.280801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.280801 (E_RNA) where: Base-Base interactions energy: -587.613 where: short stacking energy: -273.453 Base-Backbone interact. energy: -3.164 local terms energy: -277.503952 where: bonds (distance) C4'-P energy: -48.751 bonds (distance) P-C4' energy: -55.176 flat angles C4'-P-C4' energy: -56.518 flat angles P-C4'-P energy: -37.116 tors. eta vs tors. theta energy: -79.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -880.217618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.217618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.217618 (E_RNA) where: Base-Base interactions energy: -621.874 where: short stacking energy: -251.203 Base-Backbone interact. energy: -2.421 local terms energy: -255.923012 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -60.875 flat angles P-C4'-P energy: -37.605 tors. eta vs tors. theta energy: -67.643 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: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -804.051710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.051710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.051710 (E_RNA) where: Base-Base interactions energy: -552.714 where: short stacking energy: -242.657 Base-Backbone interact. energy: 1.927 local terms energy: -253.264668 where: bonds (distance) C4'-P energy: -48.036 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -58.186 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -66.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -816.275714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.275714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.275714 (E_RNA) where: Base-Base interactions energy: -566.574 where: short stacking energy: -227.438 Base-Backbone interact. energy: -2.129 local terms energy: -247.572718 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -48.775 flat angles C4'-P-C4' energy: -55.566 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -66.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -730.157058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.157058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.157058 (E_RNA) where: Base-Base interactions energy: -481.245 where: short stacking energy: -234.571 Base-Backbone interact. energy: -0.734 local terms energy: -248.177959 where: bonds (distance) C4'-P energy: -50.211 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -66.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -671.426737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.426737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.426737 (E_RNA) where: Base-Base interactions energy: -465.814 where: short stacking energy: -199.439 Base-Backbone interact. energy: 1.220 local terms energy: -206.832755 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -46.524 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -53.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -477.892844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.892844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.892844 (E_RNA) where: Base-Base interactions energy: -296.021 where: short stacking energy: -123.059 Base-Backbone interact. energy: -1.777 local terms energy: -180.095193 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -49.306 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -21.705 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: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -332.521126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.521126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.521126 (E_RNA) where: Base-Base interactions energy: -171.186 where: short stacking energy: -106.360 Base-Backbone interact. energy: -0.700 local terms energy: -160.635079 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -53.732 flat angles C4'-P-C4' energy: -49.805 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -4.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -946.738951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.738951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.738951 (E_RNA) where: Base-Base interactions energy: -653.054 where: short stacking energy: -308.800 Base-Backbone interact. energy: -0.650 local terms energy: -293.035125 where: bonds (distance) C4'-P energy: -51.634 bonds (distance) P-C4' energy: -53.248 flat angles C4'-P-C4' energy: -61.023 flat angles P-C4'-P energy: -43.545 tors. eta vs tors. theta energy: -83.584 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: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -951.085453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.085453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.085453 (E_RNA) where: Base-Base interactions energy: -669.525 where: short stacking energy: -267.826 Base-Backbone interact. energy: 0.314 local terms energy: -281.874310 where: bonds (distance) C4'-P energy: -53.546 bonds (distance) P-C4' energy: -55.919 flat angles C4'-P-C4' energy: -56.849 flat angles P-C4'-P energy: -37.884 tors. eta vs tors. theta energy: -77.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -898.004623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.004623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.004623 (E_RNA) where: Base-Base interactions energy: -613.055 where: short stacking energy: -281.185 Base-Backbone interact. energy: -0.888 local terms energy: -284.061425 where: bonds (distance) C4'-P energy: -56.077 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -64.370 flat angles P-C4'-P energy: -35.180 tors. eta vs tors. theta energy: -81.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -865.428015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.428015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.428015 (E_RNA) where: Base-Base interactions energy: -609.034 where: short stacking energy: -256.895 Base-Backbone interact. energy: -2.240 local terms energy: -254.154278 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -52.008 flat angles C4'-P-C4' energy: -52.711 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -71.178 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: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -789.315554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.315554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.315554 (E_RNA) where: Base-Base interactions energy: -564.374 where: short stacking energy: -255.864 Base-Backbone interact. energy: -2.097 local terms energy: -222.844778 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -52.970 flat angles P-C4'-P energy: -36.196 tors. eta vs tors. theta energy: -66.042 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: 179 Temperature: 1.150000 Total energy: -790.552683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.552683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.552683 (E_RNA) where: Base-Base interactions energy: -547.983 where: short stacking energy: -232.495 Base-Backbone interact. energy: -3.536 local terms energy: -239.033544 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -55.293 flat angles P-C4'-P energy: -37.046 tors. eta vs tors. theta energy: -65.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -702.401412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.401412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.401412 (E_RNA) where: Base-Base interactions energy: -460.625 where: short stacking energy: -207.439 Base-Backbone interact. energy: -0.250 local terms energy: -241.526828 where: bonds (distance) C4'-P energy: -52.395 bonds (distance) P-C4' energy: -49.750 flat angles C4'-P-C4' energy: -50.914 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -61.523 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: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -622.354571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.354571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.354571 (E_RNA) where: Base-Base interactions energy: -419.654 where: short stacking energy: -195.998 Base-Backbone interact. energy: -1.522 local terms energy: -201.179109 where: bonds (distance) C4'-P energy: -37.411 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -34.902 tors. eta vs tors. theta energy: -44.037 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: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -451.695684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.695684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.695684 (E_RNA) where: Base-Base interactions energy: -287.262 where: short stacking energy: -137.565 Base-Backbone interact. energy: -1.422 local terms energy: -163.011583 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -36.530 tors. eta vs tors. theta energy: -19.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -346.370561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.370561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.370561 (E_RNA) where: Base-Base interactions energy: -183.007 where: short stacking energy: -108.649 Base-Backbone interact. energy: 2.140 local terms energy: -165.503561 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -45.106 flat angles C4'-P-C4' energy: -41.238 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -12.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -946.421356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.421356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.421356 (E_RNA) where: Base-Base interactions energy: -639.062 where: short stacking energy: -289.762 Base-Backbone interact. energy: -1.663 local terms energy: -305.696210 where: bonds (distance) C4'-P energy: -60.590 bonds (distance) P-C4' energy: -61.371 flat angles C4'-P-C4' energy: -60.805 flat angles P-C4'-P energy: -41.701 tors. eta vs tors. theta energy: -81.229 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: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -930.133440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.133440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.133440 (E_RNA) where: Base-Base interactions energy: -657.970 where: short stacking energy: -262.851 Base-Backbone interact. energy: -2.571 local terms energy: -269.592727 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -49.869 flat angles C4'-P-C4' energy: -54.996 flat angles P-C4'-P energy: -35.937 tors. eta vs tors. theta energy: -82.886 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: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -866.352972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.352972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.352972 (E_RNA) where: Base-Base interactions energy: -620.564 where: short stacking energy: -251.888 Base-Backbone interact. energy: -1.303 local terms energy: -244.486149 where: bonds (distance) C4'-P energy: -52.295 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -55.370 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -59.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -844.408588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.408588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.408588 (E_RNA) where: Base-Base interactions energy: -572.566 where: short stacking energy: -259.802 Base-Backbone interact. energy: -0.927 local terms energy: -270.915087 where: bonds (distance) C4'-P energy: -44.142 bonds (distance) P-C4' energy: -53.655 flat angles C4'-P-C4' energy: -56.789 flat angles P-C4'-P energy: -38.334 tors. eta vs tors. theta energy: -77.995 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: 180 Temperature: 1.100000 Total energy: -785.009879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.009879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.009879 (E_RNA) where: Base-Base interactions energy: -544.903 where: short stacking energy: -228.457 Base-Backbone interact. energy: -0.568 local terms energy: -239.538853 where: bonds (distance) C4'-P energy: -56.424 bonds (distance) P-C4' energy: -52.559 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -59.658 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: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -791.699632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.699632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.699632 (E_RNA) where: Base-Base interactions energy: -541.852 where: short stacking energy: -247.524 Base-Backbone interact. energy: 0.753 local terms energy: -250.601214 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -51.453 flat angles C4'-P-C4' energy: -56.355 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -66.043 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: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -686.847596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.847596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.847596 (E_RNA) where: Base-Base interactions energy: -457.767 where: short stacking energy: -206.753 Base-Backbone interact. energy: -0.381 local terms energy: -228.700013 where: bonds (distance) C4'-P energy: -45.859 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -54.956 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -47.671 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: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -627.929374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.929374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.929374 (E_RNA) where: Base-Base interactions energy: -409.074 where: short stacking energy: -186.685 Base-Backbone interact. energy: 1.533 local terms energy: -220.388109 where: bonds (distance) C4'-P energy: -45.871 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -51.213 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -42.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -484.456137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.456137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.456137 (E_RNA) where: Base-Base interactions energy: -304.837 where: short stacking energy: -140.345 Base-Backbone interact. energy: -1.182 local terms energy: -178.436542 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -54.410 flat angles C4'-P-C4' energy: -53.288 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -17.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -361.465511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.465511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.465511 (E_RNA) where: Base-Base interactions energy: -197.986 where: short stacking energy: -102.054 Base-Backbone interact. energy: 0.806 local terms energy: -164.285271 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -37.747 flat angles C4'-P-C4' energy: -38.375 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -14.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -959.237484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.237484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.237484 (E_RNA) where: Base-Base interactions energy: -664.631 where: short stacking energy: -297.875 Base-Backbone interact. energy: -0.517 local terms energy: -294.089493 where: bonds (distance) C4'-P energy: -55.397 bonds (distance) P-C4' energy: -55.288 flat angles C4'-P-C4' energy: -61.962 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -86.917 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: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -937.023752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.023752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.023752 (E_RNA) where: Base-Base interactions energy: -658.719 where: short stacking energy: -265.316 Base-Backbone interact. energy: -2.871 local terms energy: -275.433640 where: bonds (distance) C4'-P energy: -57.005 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -57.165 flat angles P-C4'-P energy: -36.942 tors. eta vs tors. theta energy: -80.975 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: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -882.069064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.069064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.069064 (E_RNA) where: Base-Base interactions energy: -605.316 where: short stacking energy: -253.388 Base-Backbone interact. energy: -3.077 local terms energy: -273.675684 where: bonds (distance) C4'-P energy: -54.018 bonds (distance) P-C4' energy: -58.547 flat angles C4'-P-C4' energy: -61.159 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -67.597 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: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -857.043290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.043290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.043290 (E_RNA) where: Base-Base interactions energy: -586.305 where: short stacking energy: -286.896 Base-Backbone interact. energy: 1.711 local terms energy: -272.449269 where: bonds (distance) C4'-P energy: -48.479 bonds (distance) P-C4' energy: -47.813 flat angles C4'-P-C4' energy: -61.418 flat angles P-C4'-P energy: -34.450 tors. eta vs tors. theta energy: -80.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -777.978845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.978845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.978845 (E_RNA) where: Base-Base interactions energy: -547.419 where: short stacking energy: -226.695 Base-Backbone interact. energy: -3.892 local terms energy: -226.667933 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -46.901 flat angles C4'-P-C4' energy: -52.496 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -51.302 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: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -706.801375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.801375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.801375 (E_RNA) where: Base-Base interactions energy: -486.704 where: short stacking energy: -217.984 Base-Backbone interact. energy: -2.206 local terms energy: -217.891578 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -42.800 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -35.672 tors. eta vs tors. theta energy: -46.544 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: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -762.856268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.856268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.856268 (E_RNA) where: Base-Base interactions energy: -525.638 where: short stacking energy: -228.063 Base-Backbone interact. energy: -0.610 local terms energy: -236.607450 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -49.687 flat angles C4'-P-C4' energy: -49.420 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -57.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -633.266140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.266140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.266140 (E_RNA) where: Base-Base interactions energy: -400.312 where: short stacking energy: -186.802 Base-Backbone interact. energy: 4.085 local terms energy: -237.039138 where: bonds (distance) C4'-P energy: -53.313 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -53.130 flat angles P-C4'-P energy: -36.846 tors. eta vs tors. theta energy: -47.404 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: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -529.553482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.553482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.553482 (E_RNA) where: Base-Base interactions energy: -339.003 where: short stacking energy: -144.790 Base-Backbone interact. energy: -0.368 local terms energy: -190.182354 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -51.459 flat angles C4'-P-C4' energy: -44.661 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -22.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -329.614289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.614289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.614289 (E_RNA) where: Base-Base interactions energy: -158.774 where: short stacking energy: -90.137 Base-Backbone interact. energy: 2.109 local terms energy: -172.949233 where: bonds (distance) C4'-P energy: -50.673 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -45.687 flat angles P-C4'-P energy: -24.679 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: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -950.083729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.083729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.083729 (E_RNA) where: Base-Base interactions energy: -660.726 where: short stacking energy: -280.457 Base-Backbone interact. energy: -4.452 local terms energy: -284.905115 where: bonds (distance) C4'-P energy: -49.083 bonds (distance) P-C4' energy: -52.149 flat angles C4'-P-C4' energy: -53.386 flat angles P-C4'-P energy: -45.180 tors. eta vs tors. theta energy: -85.107 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: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -912.202036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.202036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.202036 (E_RNA) where: Base-Base interactions energy: -635.570 where: short stacking energy: -250.328 Base-Backbone interact. energy: 0.230 local terms energy: -276.861839 where: bonds (distance) C4'-P energy: -51.751 bonds (distance) P-C4' energy: -54.772 flat angles C4'-P-C4' energy: -64.274 flat angles P-C4'-P energy: -33.822 tors. eta vs tors. theta energy: -72.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -863.810152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.810152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.810152 (E_RNA) where: Base-Base interactions energy: -585.256 where: short stacking energy: -260.729 Base-Backbone interact. energy: -0.062 local terms energy: -278.492457 where: bonds (distance) C4'-P energy: -57.699 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -63.736 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -79.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -851.853347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.853347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.853347 (E_RNA) where: Base-Base interactions energy: -604.959 where: short stacking energy: -233.957 Base-Backbone interact. energy: -0.534 local terms energy: -246.360793 where: bonds (distance) C4'-P energy: -55.771 bonds (distance) P-C4' energy: -53.278 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -55.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -730.587127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.587127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.587127 (E_RNA) where: Base-Base interactions energy: -493.346 where: short stacking energy: -203.122 Base-Backbone interact. energy: 0.001 local terms energy: -237.242104 where: bonds (distance) C4'-P energy: -51.644 bonds (distance) P-C4' energy: -48.783 flat angles C4'-P-C4' energy: -50.742 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -52.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -687.328024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.328024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.328024 (E_RNA) where: Base-Base interactions energy: -453.559 where: short stacking energy: -216.871 Base-Backbone interact. energy: -0.527 local terms energy: -233.241823 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -56.199 flat angles C4'-P-C4' energy: -51.785 flat angles P-C4'-P energy: -41.158 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -734.747292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.747292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.747292 (E_RNA) where: Base-Base interactions energy: -501.364 where: short stacking energy: -206.016 Base-Backbone interact. energy: 2.206 local terms energy: -235.589000 where: bonds (distance) C4'-P energy: -49.759 bonds (distance) P-C4' energy: -52.725 flat angles C4'-P-C4' energy: -52.447 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -51.321 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: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -696.535985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.535985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.535985 (E_RNA) where: Base-Base interactions energy: -466.732 where: short stacking energy: -219.789 Base-Backbone interact. energy: -0.063 local terms energy: -229.740606 where: bonds (distance) C4'-P energy: -45.627 bonds (distance) P-C4' energy: -48.961 flat angles C4'-P-C4' energy: -58.312 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -55.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -454.355032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.355032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.355032 (E_RNA) where: Base-Base interactions energy: -288.799 where: short stacking energy: -134.215 Base-Backbone interact. energy: 2.193 local terms energy: -167.748424 where: bonds (distance) C4'-P energy: -34.406 bonds (distance) P-C4' energy: -53.526 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -23.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -353.948154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.948154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.948154 (E_RNA) where: Base-Base interactions energy: -188.326 where: short stacking energy: -113.809 Base-Backbone interact. energy: -0.189 local terms energy: -165.433075 where: bonds (distance) C4'-P energy: -51.266 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -41.282 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -13.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -945.569428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.569428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.569428 (E_RNA) where: Base-Base interactions energy: -659.708 where: short stacking energy: -298.725 Base-Backbone interact. energy: -0.607 local terms energy: -285.253963 where: bonds (distance) C4'-P energy: -52.045 bonds (distance) P-C4' energy: -51.056 flat angles C4'-P-C4' energy: -63.446 flat angles P-C4'-P energy: -39.149 tors. eta vs tors. theta energy: -79.559 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: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -911.148448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.148448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.148448 (E_RNA) where: Base-Base interactions energy: -657.502 where: short stacking energy: -276.198 Base-Backbone interact. energy: -2.585 local terms energy: -251.061626 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -58.975 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -74.197 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: 183 Temperature: 1.000000 Total energy: -877.322564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.322564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.322564 (E_RNA) where: Base-Base interactions energy: -598.373 where: short stacking energy: -281.503 Base-Backbone interact. energy: 1.645 local terms energy: -280.594252 where: bonds (distance) C4'-P energy: -52.101 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -59.041 flat angles P-C4'-P energy: -43.807 tors. eta vs tors. theta energy: -84.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -860.613473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.613473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.613473 (E_RNA) where: Base-Base interactions energy: -606.308 where: short stacking energy: -241.302 Base-Backbone interact. energy: -0.730 local terms energy: -253.575098 where: bonds (distance) C4'-P energy: -51.729 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -59.210 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -61.143 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: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -772.228744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.228744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.228744 (E_RNA) where: Base-Base interactions energy: -534.130 where: short stacking energy: -231.016 Base-Backbone interact. energy: 2.793 local terms energy: -240.891649 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -48.840 flat angles C4'-P-C4' energy: -55.221 flat angles P-C4'-P energy: -33.067 tors. eta vs tors. theta energy: -63.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -788.006756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.006756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.006756 (E_RNA) where: Base-Base interactions energy: -540.258 where: short stacking energy: -242.735 Base-Backbone interact. energy: -0.912 local terms energy: -246.836286 where: bonds (distance) C4'-P energy: -48.298 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -50.355 flat angles P-C4'-P energy: -37.554 tors. eta vs tors. theta energy: -62.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -676.512437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.512437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.512437 (E_RNA) where: Base-Base interactions energy: -462.678 where: short stacking energy: -202.606 Base-Backbone interact. energy: -0.189 local terms energy: -213.645221 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -49.893 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: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -645.652232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.652232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.652232 (E_RNA) where: Base-Base interactions energy: -433.962 where: short stacking energy: -185.440 Base-Backbone interact. energy: 0.821 local terms energy: -212.510383 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -49.070 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -470.898582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.898582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.898582 (E_RNA) where: Base-Base interactions energy: -296.252 where: short stacking energy: -139.267 Base-Backbone interact. energy: 0.605 local terms energy: -175.251345 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -39.895 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -20.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -319.234038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.234038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.234038 (E_RNA) where: Base-Base interactions energy: -164.148 where: short stacking energy: -95.052 Base-Backbone interact. energy: 1.590 local terms energy: -156.676122 where: bonds (distance) C4'-P energy: -47.319 bonds (distance) P-C4' energy: -53.558 flat angles C4'-P-C4' energy: -43.885 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: 0.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -928.170733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.170733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.170733 (E_RNA) where: Base-Base interactions energy: -640.201 where: short stacking energy: -289.647 Base-Backbone interact. energy: -1.588 local terms energy: -286.382030 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -48.441 flat angles C4'-P-C4' energy: -64.345 flat angles P-C4'-P energy: -44.247 tors. eta vs tors. theta energy: -86.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -909.779207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.779207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.779207 (E_RNA) where: Base-Base interactions energy: -643.236 where: short stacking energy: -271.447 Base-Backbone interact. energy: 0.645 local terms energy: -267.187550 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -49.262 flat angles C4'-P-C4' energy: -53.293 flat angles P-C4'-P energy: -32.557 tors. eta vs tors. theta energy: -82.076 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: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -886.295038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.295038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.295038 (E_RNA) where: Base-Base interactions energy: -619.719 where: short stacking energy: -267.518 Base-Backbone interact. energy: -0.584 local terms energy: -265.991133 where: bonds (distance) C4'-P energy: -52.276 bonds (distance) P-C4' energy: -54.420 flat angles C4'-P-C4' energy: -56.895 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -67.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -850.193045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.193045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.193045 (E_RNA) where: Base-Base interactions energy: -572.916 where: short stacking energy: -252.867 Base-Backbone interact. energy: -0.384 local terms energy: -276.892880 where: bonds (distance) C4'-P energy: -52.276 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -52.168 flat angles P-C4'-P energy: -39.747 tors. eta vs tors. theta energy: -79.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -767.181077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.181077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.181077 (E_RNA) where: Base-Base interactions energy: -545.206 where: short stacking energy: -229.483 Base-Backbone interact. energy: -2.580 local terms energy: -219.395691 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -36.084 flat angles C4'-P-C4' energy: -58.837 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -52.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -775.376615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.376615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.376615 (E_RNA) where: Base-Base interactions energy: -533.752 where: short stacking energy: -242.801 Base-Backbone interact. energy: -2.087 local terms energy: -239.537833 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -56.255 flat angles P-C4'-P energy: -37.292 tors. eta vs tors. theta energy: -66.756 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: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -651.748551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.748551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.748551 (E_RNA) where: Base-Base interactions energy: -423.099 where: short stacking energy: -199.027 Base-Backbone interact. energy: -0.484 local terms energy: -228.165743 where: bonds (distance) C4'-P energy: -48.640 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -56.865 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -614.294309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.294309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.294309 (E_RNA) where: Base-Base interactions energy: -397.677 where: short stacking energy: -182.291 Base-Backbone interact. energy: 1.580 local terms energy: -218.198017 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -60.244 flat angles C4'-P-C4' energy: -47.598 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -43.005 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: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -472.917234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.917234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.917234 (E_RNA) where: Base-Base interactions energy: -297.117 where: short stacking energy: -141.405 Base-Backbone interact. energy: -1.925 local terms energy: -173.875666 where: bonds (distance) C4'-P energy: -41.274 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -13.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -320.413212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.413212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.413212 (E_RNA) where: Base-Base interactions energy: -158.777 where: short stacking energy: -83.501 Base-Backbone interact. energy: -1.236 local terms energy: -160.400388 where: bonds (distance) C4'-P energy: -42.174 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -36.944 tors. eta vs tors. theta energy: 0.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -948.498481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.498481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.498481 (E_RNA) where: Base-Base interactions energy: -650.821 where: short stacking energy: -283.624 Base-Backbone interact. energy: -2.681 local terms energy: -294.996405 where: bonds (distance) C4'-P energy: -57.535 bonds (distance) P-C4' energy: -55.281 flat angles C4'-P-C4' energy: -64.157 flat angles P-C4'-P energy: -40.558 tors. eta vs tors. theta energy: -77.466 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: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -921.476856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.476856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.476856 (E_RNA) where: Base-Base interactions energy: -644.744 where: short stacking energy: -280.939 Base-Backbone interact. energy: -0.094 local terms energy: -276.638429 where: bonds (distance) C4'-P energy: -55.268 bonds (distance) P-C4' energy: -53.532 flat angles C4'-P-C4' energy: -62.093 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -70.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -915.688153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.688153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.688153 (E_RNA) where: Base-Base interactions energy: -639.926 where: short stacking energy: -256.393 Base-Backbone interact. energy: -0.363 local terms energy: -275.400103 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -60.714 flat angles P-C4'-P energy: -47.525 tors. eta vs tors. theta energy: -77.841 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: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -868.442541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.442541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.442541 (E_RNA) where: Base-Base interactions energy: -595.186 where: short stacking energy: -269.582 Base-Backbone interact. energy: -0.060 local terms energy: -273.196418 where: bonds (distance) C4'-P energy: -48.843 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -52.913 flat angles P-C4'-P energy: -44.876 tors. eta vs tors. theta energy: -80.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -787.951704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.951704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.951704 (E_RNA) where: Base-Base interactions energy: -546.963 where: short stacking energy: -210.116 Base-Backbone interact. energy: -2.002 local terms energy: -238.986548 where: bonds (distance) C4'-P energy: -49.022 bonds (distance) P-C4' energy: -50.623 flat angles C4'-P-C4' energy: -50.288 flat angles P-C4'-P energy: -40.290 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -753.998289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.998289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.998289 (E_RNA) where: Base-Base interactions energy: -532.462 where: short stacking energy: -223.762 Base-Backbone interact. energy: -1.880 local terms energy: -219.655930 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -48.167 flat angles C4'-P-C4' energy: -40.187 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -679.299747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.299747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.299747 (E_RNA) where: Base-Base interactions energy: -444.388 where: short stacking energy: -205.169 Base-Backbone interact. energy: -1.074 local terms energy: -233.837017 where: bonds (distance) C4'-P energy: -49.767 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -51.628 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -53.688 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: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -624.269255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.269255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.269255 (E_RNA) where: Base-Base interactions energy: -408.156 where: short stacking energy: -180.143 Base-Backbone interact. energy: -0.819 local terms energy: -215.294085 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -42.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -459.501580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.501580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.501580 (E_RNA) where: Base-Base interactions energy: -280.851 where: short stacking energy: -114.960 Base-Backbone interact. energy: -2.057 local terms energy: -176.593958 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -54.151 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -11.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -346.029249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.029249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.029249 (E_RNA) where: Base-Base interactions energy: -185.414 where: short stacking energy: -99.014 Base-Backbone interact. energy: -1.851 local terms energy: -158.764931 where: bonds (distance) C4'-P energy: -37.149 bonds (distance) P-C4' energy: -49.374 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -8.468 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: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -955.721243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.721243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.721243 (E_RNA) where: Base-Base interactions energy: -660.237 where: short stacking energy: -291.833 Base-Backbone interact. energy: -0.375 local terms energy: -295.109802 where: bonds (distance) C4'-P energy: -56.915 bonds (distance) P-C4' energy: -54.179 flat angles C4'-P-C4' energy: -58.326 flat angles P-C4'-P energy: -41.847 tors. eta vs tors. theta energy: -83.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -902.210930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.210930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.210930 (E_RNA) where: Base-Base interactions energy: -641.640 where: short stacking energy: -266.531 Base-Backbone interact. energy: -0.079 local terms energy: -260.492528 where: bonds (distance) C4'-P energy: -57.806 bonds (distance) P-C4' energy: -49.185 flat angles C4'-P-C4' energy: -56.624 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -67.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -902.521652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.521652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.521652 (E_RNA) where: Base-Base interactions energy: -629.176 where: short stacking energy: -261.749 Base-Backbone interact. energy: -2.755 local terms energy: -270.591284 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -51.092 flat angles C4'-P-C4' energy: -58.120 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -76.954 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: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -854.581839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.581839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.581839 (E_RNA) where: Base-Base interactions energy: -577.630 where: short stacking energy: -267.575 Base-Backbone interact. energy: -1.012 local terms energy: -275.940138 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -51.904 flat angles C4'-P-C4' energy: -58.804 flat angles P-C4'-P energy: -40.571 tors. eta vs tors. theta energy: -79.296 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: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -762.611711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.611711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.611711 (E_RNA) where: Base-Base interactions energy: -521.777 where: short stacking energy: -217.773 Base-Backbone interact. energy: -0.982 local terms energy: -239.852258 where: bonds (distance) C4'-P energy: -48.899 bonds (distance) P-C4' energy: -50.172 flat angles C4'-P-C4' energy: -60.279 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -762.252454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.252454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.252454 (E_RNA) where: Base-Base interactions energy: -512.095 where: short stacking energy: -217.500 Base-Backbone interact. energy: -2.244 local terms energy: -247.914052 where: bonds (distance) C4'-P energy: -39.954 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -58.798 flat angles P-C4'-P energy: -43.964 tors. eta vs tors. theta energy: -57.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -700.964104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.964104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.964104 (E_RNA) where: Base-Base interactions energy: -460.870 where: short stacking energy: -196.891 Base-Backbone interact. energy: -1.772 local terms energy: -238.322866 where: bonds (distance) C4'-P energy: -46.497 bonds (distance) P-C4' energy: -51.637 flat angles C4'-P-C4' energy: -58.317 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -45.408 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: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -609.776818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.776818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.776818 (E_RNA) where: Base-Base interactions energy: -400.002 where: short stacking energy: -168.319 Base-Backbone interact. energy: 2.189 local terms energy: -211.963199 where: bonds (distance) C4'-P energy: -47.415 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -54.401 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -30.769 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: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -476.020661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.020661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.020661 (E_RNA) where: Base-Base interactions energy: -293.989 where: short stacking energy: -155.435 Base-Backbone interact. energy: -0.667 local terms energy: -181.364639 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -47.773 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -25.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -308.404889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.404889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.404889 (E_RNA) where: Base-Base interactions energy: -161.916 where: short stacking energy: -90.657 Base-Backbone interact. energy: 1.931 local terms energy: -148.419559 where: bonds (distance) C4'-P energy: -43.966 bonds (distance) P-C4' energy: -50.394 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -17.104 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: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -965.430865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.430865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.430865 (E_RNA) where: Base-Base interactions energy: -667.133 where: short stacking energy: -291.678 Base-Backbone interact. energy: -1.196 local terms energy: -297.101606 where: bonds (distance) C4'-P energy: -57.484 bonds (distance) P-C4' energy: -59.755 flat angles C4'-P-C4' energy: -63.022 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -84.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -927.023088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.023088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.023088 (E_RNA) where: Base-Base interactions energy: -629.994 where: short stacking energy: -263.367 Base-Backbone interact. energy: -2.991 local terms energy: -294.038266 where: bonds (distance) C4'-P energy: -58.639 bonds (distance) P-C4' energy: -49.666 flat angles C4'-P-C4' energy: -59.391 flat angles P-C4'-P energy: -43.704 tors. eta vs tors. theta energy: -82.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -885.556561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.556561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.556561 (E_RNA) where: Base-Base interactions energy: -616.540 where: short stacking energy: -245.780 Base-Backbone interact. energy: -0.576 local terms energy: -268.439683 where: bonds (distance) C4'-P energy: -56.198 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -61.717 flat angles P-C4'-P energy: -42.405 tors. eta vs tors. theta energy: -62.102 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: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -867.689211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.689211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.689211 (E_RNA) where: Base-Base interactions energy: -587.892 where: short stacking energy: -264.703 Base-Backbone interact. energy: -1.171 local terms energy: -278.626256 where: bonds (distance) C4'-P energy: -47.304 bonds (distance) P-C4' energy: -49.206 flat angles C4'-P-C4' energy: -62.544 flat angles P-C4'-P energy: -50.328 tors. eta vs tors. theta energy: -69.244 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: 187 Temperature: 1.100000 Total energy: -789.457523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.457523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.457523 (E_RNA) where: Base-Base interactions energy: -547.283 where: short stacking energy: -232.067 Base-Backbone interact. energy: 0.832 local terms energy: -243.005804 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -53.832 flat angles C4'-P-C4' energy: -53.322 flat angles P-C4'-P energy: -41.773 tors. eta vs tors. theta energy: -54.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -701.955718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.955718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.955718 (E_RNA) where: Base-Base interactions energy: -487.070 where: short stacking energy: -215.968 Base-Backbone interact. energy: -1.276 local terms energy: -213.610437 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -45.515 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -56.077 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: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -736.521289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.521289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.521289 (E_RNA) where: Base-Base interactions energy: -489.336 where: short stacking energy: -227.593 Base-Backbone interact. energy: 0.415 local terms energy: -247.600278 where: bonds (distance) C4'-P energy: -53.180 bonds (distance) P-C4' energy: -50.934 flat angles C4'-P-C4' energy: -52.667 flat angles P-C4'-P energy: -36.720 tors. eta vs tors. theta energy: -54.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -632.772815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.772815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.772815 (E_RNA) where: Base-Base interactions energy: -403.434 where: short stacking energy: -196.485 Base-Backbone interact. energy: -0.934 local terms energy: -228.405335 where: bonds (distance) C4'-P energy: -50.950 bonds (distance) P-C4' energy: -50.037 flat angles C4'-P-C4' energy: -49.565 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -489.179330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.179330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.179330 (E_RNA) where: Base-Base interactions energy: -295.689 where: short stacking energy: -146.236 Base-Backbone interact. energy: 1.433 local terms energy: -194.923127 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -26.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -297.716289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.716289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.716289 (E_RNA) where: Base-Base interactions energy: -119.953 where: short stacking energy: -72.228 Base-Backbone interact. energy: -1.552 local terms energy: -176.211206 where: bonds (distance) C4'-P energy: -51.396 bonds (distance) P-C4' energy: -50.737 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -4.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -942.121889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.121889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.121889 (E_RNA) where: Base-Base interactions energy: -657.632 where: short stacking energy: -257.329 Base-Backbone interact. energy: -2.990 local terms energy: -281.499654 where: bonds (distance) C4'-P energy: -54.739 bonds (distance) P-C4' energy: -50.203 flat angles C4'-P-C4' energy: -64.572 flat angles P-C4'-P energy: -41.754 tors. eta vs tors. theta energy: -70.231 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: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -925.089219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.089219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.089219 (E_RNA) where: Base-Base interactions energy: -637.996 where: short stacking energy: -283.216 Base-Backbone interact. energy: -0.464 local terms energy: -286.629710 where: bonds (distance) C4'-P energy: -53.127 bonds (distance) P-C4' energy: -50.647 flat angles C4'-P-C4' energy: -60.912 flat angles P-C4'-P energy: -38.232 tors. eta vs tors. theta energy: -83.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -918.326513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.326513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.326513 (E_RNA) where: Base-Base interactions energy: -655.108 where: short stacking energy: -249.195 Base-Backbone interact. energy: 1.057 local terms energy: -264.275310 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -53.526 flat angles C4'-P-C4' energy: -57.604 flat angles P-C4'-P energy: -40.020 tors. eta vs tors. theta energy: -69.185 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: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -867.294814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.294814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.294814 (E_RNA) where: Base-Base interactions energy: -593.954 where: short stacking energy: -275.735 Base-Backbone interact. energy: -0.565 local terms energy: -272.774974 where: bonds (distance) C4'-P energy: -50.778 bonds (distance) P-C4' energy: -55.416 flat angles C4'-P-C4' energy: -54.705 flat angles P-C4'-P energy: -41.239 tors. eta vs tors. theta energy: -70.637 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: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -774.743970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.743970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.743970 (E_RNA) where: Base-Base interactions energy: -526.316 where: short stacking energy: -214.551 Base-Backbone interact. energy: -2.719 local terms energy: -245.709040 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -54.138 flat angles C4'-P-C4' energy: -58.463 flat angles P-C4'-P energy: -37.350 tors. eta vs tors. theta energy: -54.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -679.970686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.970686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.970686 (E_RNA) where: Base-Base interactions energy: -436.359 where: short stacking energy: -199.985 Base-Backbone interact. energy: -1.724 local terms energy: -241.887859 where: bonds (distance) C4'-P energy: -56.023 bonds (distance) P-C4' energy: -50.409 flat angles C4'-P-C4' energy: -52.602 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -689.589160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.589160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.589160 (E_RNA) where: Base-Base interactions energy: -461.802 where: short stacking energy: -202.453 Base-Backbone interact. energy: 0.869 local terms energy: -228.655937 where: bonds (distance) C4'-P energy: -49.663 bonds (distance) P-C4' energy: -52.146 flat angles C4'-P-C4' energy: -51.245 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -588.625972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.625972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.625972 (E_RNA) where: Base-Base interactions energy: -382.266 where: short stacking energy: -177.913 Base-Backbone interact. energy: -0.312 local terms energy: -206.048245 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -54.858 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -29.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -455.506500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.506500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.506500 (E_RNA) where: Base-Base interactions energy: -278.731 where: short stacking energy: -131.022 Base-Backbone interact. energy: -1.627 local terms energy: -175.148401 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -15.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -325.347779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.347779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.347779 (E_RNA) where: Base-Base interactions energy: -172.708 where: short stacking energy: -108.845 Base-Backbone interact. energy: -0.928 local terms energy: -151.711245 where: bonds (distance) C4'-P energy: -34.201 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -44.793 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -10.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -937.045690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.045690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.045690 (E_RNA) where: Base-Base interactions energy: -657.438 where: short stacking energy: -253.993 Base-Backbone interact. energy: -1.738 local terms energy: -277.869499 where: bonds (distance) C4'-P energy: -52.850 bonds (distance) P-C4' energy: -57.444 flat angles C4'-P-C4' energy: -54.739 flat angles P-C4'-P energy: -41.324 tors. eta vs tors. theta energy: -71.512 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: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -922.685496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.685496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.685496 (E_RNA) where: Base-Base interactions energy: -647.019 where: short stacking energy: -269.352 Base-Backbone interact. energy: -1.063 local terms energy: -274.602759 where: bonds (distance) C4'-P energy: -57.666 bonds (distance) P-C4' energy: -53.285 flat angles C4'-P-C4' energy: -59.179 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -73.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -914.436055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.436055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.436055 (E_RNA) where: Base-Base interactions energy: -635.050 where: short stacking energy: -285.470 Base-Backbone interact. energy: 4.399 local terms energy: -283.784449 where: bonds (distance) C4'-P energy: -56.396 bonds (distance) P-C4' energy: -50.742 flat angles C4'-P-C4' energy: -61.058 flat angles P-C4'-P energy: -41.786 tors. eta vs tors. theta energy: -73.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -815.174223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.174223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.174223 (E_RNA) where: Base-Base interactions energy: -569.036 where: short stacking energy: -245.398 Base-Backbone interact. energy: -3.677 local terms energy: -242.461364 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -55.193 flat angles P-C4'-P energy: -39.946 tors. eta vs tors. theta energy: -57.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -828.083483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.083483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.083483 (E_RNA) where: Base-Base interactions energy: -575.899 where: short stacking energy: -269.926 Base-Backbone interact. energy: -0.302 local terms energy: -251.882017 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -54.520 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -76.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -712.418506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.418506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.418506 (E_RNA) where: Base-Base interactions energy: -471.835 where: short stacking energy: -214.945 Base-Backbone interact. energy: -2.398 local terms energy: -238.185505 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -51.440 flat angles C4'-P-C4' energy: -50.150 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -56.828 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: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -683.005611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.005611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.005611 (E_RNA) where: Base-Base interactions energy: -457.577 where: short stacking energy: -194.847 Base-Backbone interact. energy: -0.818 local terms energy: -224.610666 where: bonds (distance) C4'-P energy: -48.777 bonds (distance) P-C4' energy: -51.844 flat angles C4'-P-C4' energy: -46.947 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -45.239 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: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -620.122747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.122747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.122747 (E_RNA) where: Base-Base interactions energy: -395.934 where: short stacking energy: -185.430 Base-Backbone interact. energy: 0.232 local terms energy: -224.419955 where: bonds (distance) C4'-P energy: -49.894 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -50.175 flat angles P-C4'-P energy: -39.643 tors. eta vs tors. theta energy: -43.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -414.071602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.071602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.071602 (E_RNA) where: Base-Base interactions energy: -250.002 where: short stacking energy: -120.045 Base-Backbone interact. energy: -1.625 local terms energy: -162.444516 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -48.561 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -12.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -366.572238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.572238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.572238 (E_RNA) where: Base-Base interactions energy: -192.704 where: short stacking energy: -100.656 Base-Backbone interact. energy: 1.350 local terms energy: -175.218259 where: bonds (distance) C4'-P energy: -47.359 bonds (distance) P-C4' energy: -56.983 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -23.293 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: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -931.358299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.358299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.358299 (E_RNA) where: Base-Base interactions energy: -643.475 where: short stacking energy: -257.320 Base-Backbone interact. energy: 0.363 local terms energy: -288.245857 where: bonds (distance) C4'-P energy: -53.283 bonds (distance) P-C4' energy: -55.635 flat angles C4'-P-C4' energy: -65.434 flat angles P-C4'-P energy: -40.982 tors. eta vs tors. theta energy: -72.911 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: 190 Temperature: 0.950000 Total energy: -916.991196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.991196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.991196 (E_RNA) where: Base-Base interactions energy: -643.824 where: short stacking energy: -270.577 Base-Backbone interact. energy: -0.963 local terms energy: -272.204504 where: bonds (distance) C4'-P energy: -43.022 bonds (distance) P-C4' energy: -59.538 flat angles C4'-P-C4' energy: -53.136 flat angles P-C4'-P energy: -38.288 tors. eta vs tors. theta energy: -78.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -912.484791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.484791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.484791 (E_RNA) where: Base-Base interactions energy: -626.852 where: short stacking energy: -271.624 Base-Backbone interact. energy: -1.434 local terms energy: -284.198074 where: bonds (distance) C4'-P energy: -49.446 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -62.309 flat angles P-C4'-P energy: -43.386 tors. eta vs tors. theta energy: -82.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -806.162815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.162815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.162815 (E_RNA) where: Base-Base interactions energy: -565.635 where: short stacking energy: -224.021 Base-Backbone interact. energy: -3.500 local terms energy: -237.027206 where: bonds (distance) C4'-P energy: -56.930 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -56.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -825.391629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.391629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.391629 (E_RNA) where: Base-Base interactions energy: -568.880 where: short stacking energy: -258.606 Base-Backbone interact. energy: -1.128 local terms energy: -255.383765 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -54.026 flat angles C4'-P-C4' energy: -52.328 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -73.938 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: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -758.774881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.774881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.774881 (E_RNA) where: Base-Base interactions energy: -500.872 where: short stacking energy: -225.041 Base-Backbone interact. energy: 1.375 local terms energy: -259.277811 where: bonds (distance) C4'-P energy: -42.227 bonds (distance) P-C4' energy: -57.624 flat angles C4'-P-C4' energy: -56.604 flat angles P-C4'-P energy: -44.745 tors. eta vs tors. theta energy: -58.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -642.893055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.893055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.893055 (E_RNA) where: Base-Base interactions energy: -423.960 where: short stacking energy: -171.124 Base-Backbone interact. energy: -1.791 local terms energy: -217.142158 where: bonds (distance) C4'-P energy: -40.739 bonds (distance) P-C4' energy: -54.770 flat angles C4'-P-C4' energy: -54.130 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -535.787057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.787057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.787057 (E_RNA) where: Base-Base interactions energy: -354.070 where: short stacking energy: -163.823 Base-Backbone interact. energy: 1.616 local terms energy: -183.333605 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -46.059 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -39.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -412.708201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.708201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.708201 (E_RNA) where: Base-Base interactions energy: -240.264 where: short stacking energy: -114.565 Base-Backbone interact. energy: -1.728 local terms energy: -170.715931 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -38.646 tors. eta vs tors. theta energy: -2.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -370.411605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.411605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.411605 (E_RNA) where: Base-Base interactions energy: -191.789 where: short stacking energy: -102.231 Base-Backbone interact. energy: -0.763 local terms energy: -177.859360 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -53.398 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -8.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -934.075111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.075111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.075111 (E_RNA) where: Base-Base interactions energy: -656.502 where: short stacking energy: -262.818 Base-Backbone interact. energy: -1.668 local terms energy: -275.904995 where: bonds (distance) C4'-P energy: -49.695 bonds (distance) P-C4' energy: -55.488 flat angles C4'-P-C4' energy: -64.103 flat angles P-C4'-P energy: -38.739 tors. eta vs tors. theta energy: -67.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -922.610703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.610703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.610703 (E_RNA) where: Base-Base interactions energy: -622.707 where: short stacking energy: -268.840 Base-Backbone interact. energy: -0.167 local terms energy: -299.736020 where: bonds (distance) C4'-P energy: -52.929 bonds (distance) P-C4' energy: -50.744 flat angles C4'-P-C4' energy: -67.478 flat angles P-C4'-P energy: -46.412 tors. eta vs tors. theta energy: -82.174 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: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -878.330304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.330304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.330304 (E_RNA) where: Base-Base interactions energy: -605.773 where: short stacking energy: -249.849 Base-Backbone interact. energy: 2.715 local terms energy: -275.272902 where: bonds (distance) C4'-P energy: -48.339 bonds (distance) P-C4' energy: -63.651 flat angles C4'-P-C4' energy: -59.611 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -72.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -819.897195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.897195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.897195 (E_RNA) where: Base-Base interactions energy: -565.627 where: short stacking energy: -262.406 Base-Backbone interact. energy: 0.960 local terms energy: -255.230227 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -50.182 flat angles C4'-P-C4' energy: -55.478 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -75.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -788.956991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.956991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.956991 (E_RNA) where: Base-Base interactions energy: -542.619 where: short stacking energy: -229.726 Base-Backbone interact. energy: -1.725 local terms energy: -244.613013 where: bonds (distance) C4'-P energy: -40.758 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -57.849 flat angles P-C4'-P energy: -36.000 tors. eta vs tors. theta energy: -63.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -745.252556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.252556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.252556 (E_RNA) where: Base-Base interactions energy: -503.650 where: short stacking energy: -223.127 Base-Backbone interact. energy: -1.749 local terms energy: -239.853605 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -56.719 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -36.443 tors. eta vs tors. theta energy: -56.502 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: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -646.354222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.354222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.354222 (E_RNA) where: Base-Base interactions energy: -440.351 where: short stacking energy: -189.878 Base-Backbone interact. energy: -0.453 local terms energy: -205.550179 where: bonds (distance) C4'-P energy: -45.299 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -53.449 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -563.096050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.096050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.096050 (E_RNA) where: Base-Base interactions energy: -366.254 where: short stacking energy: -171.193 Base-Backbone interact. energy: -1.886 local terms energy: -194.956000 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -446.384288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.384288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.384288 (E_RNA) where: Base-Base interactions energy: -285.392 where: short stacking energy: -140.136 Base-Backbone interact. energy: -1.431 local terms energy: -159.560526 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -44.966 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -23.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -349.666041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.666041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.666041 (E_RNA) where: Base-Base interactions energy: -201.987 where: short stacking energy: -113.855 Base-Backbone interact. energy: -1.406 local terms energy: -146.272244 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -3.332 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: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -933.027916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.027916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.027916 (E_RNA) where: Base-Base interactions energy: -648.051 where: short stacking energy: -259.320 Base-Backbone interact. energy: -4.159 local terms energy: -280.818104 where: bonds (distance) C4'-P energy: -51.813 bonds (distance) P-C4' energy: -58.103 flat angles C4'-P-C4' energy: -64.031 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -70.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -933.857568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.857568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.857568 (E_RNA) where: Base-Base interactions energy: -652.078 where: short stacking energy: -294.732 Base-Backbone interact. energy: 0.087 local terms energy: -281.866026 where: bonds (distance) C4'-P energy: -42.843 bonds (distance) P-C4' energy: -57.473 flat angles C4'-P-C4' energy: -65.037 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -82.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -890.082666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.082666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.082666 (E_RNA) where: Base-Base interactions energy: -644.587 where: short stacking energy: -257.537 Base-Backbone interact. energy: -1.022 local terms energy: -244.473378 where: bonds (distance) C4'-P energy: -46.079 bonds (distance) P-C4' energy: -51.191 flat angles C4'-P-C4' energy: -49.852 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -64.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -861.999218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.999218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.999218 (E_RNA) where: Base-Base interactions energy: -581.350 where: short stacking energy: -274.848 Base-Backbone interact. energy: -0.153 local terms energy: -280.495966 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -48.955 flat angles C4'-P-C4' energy: -65.436 flat angles P-C4'-P energy: -39.770 tors. eta vs tors. theta energy: -80.735 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: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -770.326659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.326659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.326659 (E_RNA) where: Base-Base interactions energy: -527.753 where: short stacking energy: -222.074 Base-Backbone interact. energy: -0.804 local terms energy: -241.769489 where: bonds (distance) C4'-P energy: -56.062 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -52.429 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -54.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -740.794117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.794117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.794117 (E_RNA) where: Base-Base interactions energy: -511.094 where: short stacking energy: -222.344 Base-Backbone interact. energy: -0.400 local terms energy: -229.300150 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -45.790 flat angles C4'-P-C4' energy: -50.351 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -64.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -681.969659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.969659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.969659 (E_RNA) where: Base-Base interactions energy: -448.178 where: short stacking energy: -192.726 Base-Backbone interact. energy: 0.160 local terms energy: -233.951111 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -50.184 flat angles C4'-P-C4' energy: -52.151 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -56.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -530.384605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.384605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.384605 (E_RNA) where: Base-Base interactions energy: -338.211 where: short stacking energy: -141.784 Base-Backbone interact. energy: 0.819 local terms energy: -192.992551 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -51.674 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -27.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -460.042525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.042525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.042525 (E_RNA) where: Base-Base interactions energy: -291.357 where: short stacking energy: -130.059 Base-Backbone interact. energy: 0.167 local terms energy: -168.853025 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -39.879 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -24.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -355.954633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.954633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.954633 (E_RNA) where: Base-Base interactions energy: -183.243 where: short stacking energy: -89.779 Base-Backbone interact. energy: -0.322 local terms energy: -172.390119 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -53.623 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -31.325 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: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -934.837256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.837256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.837256 (E_RNA) where: Base-Base interactions energy: -656.779 where: short stacking energy: -279.812 Base-Backbone interact. energy: -1.088 local terms energy: -276.970940 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -57.310 flat angles P-C4'-P energy: -48.393 tors. eta vs tors. theta energy: -81.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -942.649612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.649612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.649612 (E_RNA) where: Base-Base interactions energy: -652.385 where: short stacking energy: -288.055 Base-Backbone interact. energy: -0.047 local terms energy: -290.217602 where: bonds (distance) C4'-P energy: -53.751 bonds (distance) P-C4' energy: -48.009 flat angles C4'-P-C4' energy: -61.989 flat angles P-C4'-P energy: -45.831 tors. eta vs tors. theta energy: -80.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -898.276036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.276036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.276036 (E_RNA) where: Base-Base interactions energy: -637.559 where: short stacking energy: -251.901 Base-Backbone interact. energy: -0.252 local terms energy: -260.464895 where: bonds (distance) C4'-P energy: -50.657 bonds (distance) P-C4' energy: -56.797 flat angles C4'-P-C4' energy: -58.456 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -67.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -869.859733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.859733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.859733 (E_RNA) where: Base-Base interactions energy: -603.422 where: short stacking energy: -286.517 Base-Backbone interact. energy: -0.009 local terms energy: -266.429447 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -56.079 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -84.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -765.962074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.962074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.962074 (E_RNA) where: Base-Base interactions energy: -534.431 where: short stacking energy: -230.270 Base-Backbone interact. energy: 0.654 local terms energy: -232.184363 where: bonds (distance) C4'-P energy: -45.810 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -55.974 flat angles P-C4'-P energy: -37.566 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -750.665903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.665903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.665903 (E_RNA) where: Base-Base interactions energy: -501.680 where: short stacking energy: -215.706 Base-Backbone interact. energy: -2.969 local terms energy: -246.016982 where: bonds (distance) C4'-P energy: -46.089 bonds (distance) P-C4' energy: -50.190 flat angles C4'-P-C4' energy: -56.404 flat angles P-C4'-P energy: -35.797 tors. eta vs tors. theta energy: -57.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -691.650078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.650078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.650078 (E_RNA) where: Base-Base interactions energy: -473.552 where: short stacking energy: -224.715 Base-Backbone interact. energy: -2.623 local terms energy: -215.475754 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -49.631 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -46.466 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: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -491.416154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.416154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.416154 (E_RNA) where: Base-Base interactions energy: -304.553 where: short stacking energy: -152.465 Base-Backbone interact. energy: 0.520 local terms energy: -187.382872 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -51.251 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -24.025 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: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -482.129203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.129203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.129203 (E_RNA) where: Base-Base interactions energy: -296.458 where: short stacking energy: -136.593 Base-Backbone interact. energy: -1.485 local terms energy: -184.186089 where: bonds (distance) C4'-P energy: -47.167 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -22.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -379.696521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.696521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.696521 (E_RNA) where: Base-Base interactions energy: -199.260 where: short stacking energy: -98.266 Base-Backbone interact. energy: 0.511 local terms energy: -180.947925 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -49.940 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -12.292 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: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -949.862242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.862242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.862242 (E_RNA) where: Base-Base interactions energy: -647.672 where: short stacking energy: -280.012 Base-Backbone interact. energy: -0.795 local terms energy: -301.395279 where: bonds (distance) C4'-P energy: -57.115 bonds (distance) P-C4' energy: -59.702 flat angles C4'-P-C4' energy: -60.218 flat angles P-C4'-P energy: -46.466 tors. eta vs tors. theta energy: -77.894 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: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -920.527828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.527828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.527828 (E_RNA) where: Base-Base interactions energy: -637.185 where: short stacking energy: -261.594 Base-Backbone interact. energy: -2.031 local terms energy: -281.311993 where: bonds (distance) C4'-P energy: -55.320 bonds (distance) P-C4' energy: -50.277 flat angles C4'-P-C4' energy: -60.197 flat angles P-C4'-P energy: -38.409 tors. eta vs tors. theta energy: -77.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -872.732102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.732102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.732102 (E_RNA) where: Base-Base interactions energy: -593.834 where: short stacking energy: -271.702 Base-Backbone interact. energy: -0.161 local terms energy: -278.737298 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -51.827 flat angles C4'-P-C4' energy: -54.708 flat angles P-C4'-P energy: -42.208 tors. eta vs tors. theta energy: -83.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -818.856149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.856149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.856149 (E_RNA) where: Base-Base interactions energy: -567.148 where: short stacking energy: -229.985 Base-Backbone interact. energy: -0.914 local terms energy: -250.794167 where: bonds (distance) C4'-P energy: -53.754 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -49.831 flat angles P-C4'-P energy: -39.487 tors. eta vs tors. theta energy: -62.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -763.814644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.814644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.814644 (E_RNA) where: Base-Base interactions energy: -516.562 where: short stacking energy: -233.614 Base-Backbone interact. energy: -0.703 local terms energy: -246.549624 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -59.125 flat angles C4'-P-C4' energy: -54.246 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -56.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -751.246237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.246237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.246237 (E_RNA) where: Base-Base interactions energy: -512.038 where: short stacking energy: -207.851 Base-Backbone interact. energy: -1.427 local terms energy: -237.781155 where: bonds (distance) C4'-P energy: -49.958 bonds (distance) P-C4' energy: -45.394 flat angles C4'-P-C4' energy: -55.592 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -55.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -661.895658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.895658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.895658 (E_RNA) where: Base-Base interactions energy: -441.468 where: short stacking energy: -197.826 Base-Backbone interact. energy: -1.016 local terms energy: -219.411069 where: bonds (distance) C4'-P energy: -45.448 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -49.148 flat angles P-C4'-P energy: -35.080 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -547.807111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.807111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.807111 (E_RNA) where: Base-Base interactions energy: -351.430 where: short stacking energy: -160.935 Base-Backbone interact. energy: -1.189 local terms energy: -195.187761 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -47.757 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -33.925 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: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -459.249825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.249825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.249825 (E_RNA) where: Base-Base interactions energy: -290.197 where: short stacking energy: -122.758 Base-Backbone interact. energy: 0.355 local terms energy: -169.407975 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -42.025 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -24.517 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: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -333.248280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.248280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.248280 (E_RNA) where: Base-Base interactions energy: -183.387 where: short stacking energy: -108.712 Base-Backbone interact. energy: -0.039 local terms energy: -149.822628 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -52.509 flat angles C4'-P-C4' energy: -41.375 flat angles P-C4'-P energy: -15.902 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: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -959.898435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.898435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.898435 (E_RNA) where: Base-Base interactions energy: -664.301 where: short stacking energy: -294.957 Base-Backbone interact. energy: -1.619 local terms energy: -293.978429 where: bonds (distance) C4'-P energy: -47.801 bonds (distance) P-C4' energy: -57.406 flat angles C4'-P-C4' energy: -64.574 flat angles P-C4'-P energy: -38.961 tors. eta vs tors. theta energy: -85.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -927.349866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.349866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.349866 (E_RNA) where: Base-Base interactions energy: -646.311 where: short stacking energy: -258.340 Base-Backbone interact. energy: -2.131 local terms energy: -278.907107 where: bonds (distance) C4'-P energy: -54.697 bonds (distance) P-C4' energy: -50.772 flat angles C4'-P-C4' energy: -63.668 flat angles P-C4'-P energy: -37.909 tors. eta vs tors. theta energy: -71.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -876.119113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.119113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.119113 (E_RNA) where: Base-Base interactions energy: -599.049 where: short stacking energy: -265.917 Base-Backbone interact. energy: -0.343 local terms energy: -276.727194 where: bonds (distance) C4'-P energy: -54.029 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -56.051 flat angles P-C4'-P energy: -42.971 tors. eta vs tors. theta energy: -74.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -844.032348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.032348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.032348 (E_RNA) where: Base-Base interactions energy: -593.112 where: short stacking energy: -242.093 Base-Backbone interact. energy: -0.252 local terms energy: -250.668055 where: bonds (distance) C4'-P energy: -48.426 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -57.922 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -63.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -766.924339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.924339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.924339 (E_RNA) where: Base-Base interactions energy: -517.507 where: short stacking energy: -233.377 Base-Backbone interact. energy: 0.952 local terms energy: -250.369198 where: bonds (distance) C4'-P energy: -48.810 bonds (distance) P-C4' energy: -47.868 flat angles C4'-P-C4' energy: -55.796 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -61.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -784.830124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.830124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.830124 (E_RNA) where: Base-Base interactions energy: -550.339 where: short stacking energy: -246.359 Base-Backbone interact. energy: -0.532 local terms energy: -233.958579 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -52.507 flat angles C4'-P-C4' energy: -43.741 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -57.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -673.101078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.101078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.101078 (E_RNA) where: Base-Base interactions energy: -446.813 where: short stacking energy: -206.259 Base-Backbone interact. energy: -1.117 local terms energy: -225.171085 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -52.136 flat angles C4'-P-C4' energy: -56.317 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -46.357 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: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -490.428321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.428321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.428321 (E_RNA) where: Base-Base interactions energy: -292.950 where: short stacking energy: -137.260 Base-Backbone interact. energy: 0.583 local terms energy: -198.061729 where: bonds (distance) C4'-P energy: -46.169 bonds (distance) P-C4' energy: -49.696 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -36.114 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: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -438.332638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.332638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.332638 (E_RNA) where: Base-Base interactions energy: -266.175 where: short stacking energy: -141.245 Base-Backbone interact. energy: -1.401 local terms energy: -170.756948 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -48.072 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -21.314 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: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -363.979453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.979453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.979453 (E_RNA) where: Base-Base interactions energy: -202.969 where: short stacking energy: -114.749 Base-Backbone interact. energy: -1.064 local terms energy: -159.946306 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -8.437 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: 196 Temperature: 0.900000 Total energy: -963.172280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.172280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.172280 (E_RNA) where: Base-Base interactions energy: -660.115 where: short stacking energy: -292.577 Base-Backbone interact. energy: -1.233 local terms energy: -301.823708 where: bonds (distance) C4'-P energy: -55.336 bonds (distance) P-C4' energy: -55.090 flat angles C4'-P-C4' energy: -62.111 flat angles P-C4'-P energy: -39.370 tors. eta vs tors. theta energy: -89.916 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: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -920.942687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.942687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.942687 (E_RNA) where: Base-Base interactions energy: -652.707 where: short stacking energy: -264.768 Base-Backbone interact. energy: -1.924 local terms energy: -266.311431 where: bonds (distance) C4'-P energy: -52.429 bonds (distance) P-C4' energy: -52.878 flat angles C4'-P-C4' energy: -55.273 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -71.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -887.922053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.922053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.922053 (E_RNA) where: Base-Base interactions energy: -620.942 where: short stacking energy: -246.914 Base-Backbone interact. energy: 0.535 local terms energy: -267.515534 where: bonds (distance) C4'-P energy: -49.268 bonds (distance) P-C4' energy: -53.477 flat angles C4'-P-C4' energy: -56.153 flat angles P-C4'-P energy: -43.130 tors. eta vs tors. theta energy: -65.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -849.077130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.077130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.077130 (E_RNA) where: Base-Base interactions energy: -582.079 where: short stacking energy: -259.329 Base-Backbone interact. energy: -1.031 local terms energy: -265.966894 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -56.375 flat angles C4'-P-C4' energy: -57.948 flat angles P-C4'-P energy: -39.239 tors. eta vs tors. theta energy: -73.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -791.243117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.243117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.243117 (E_RNA) where: Base-Base interactions energy: -533.884 where: short stacking energy: -232.359 Base-Backbone interact. energy: 0.442 local terms energy: -257.801472 where: bonds (distance) C4'-P energy: -48.956 bonds (distance) P-C4' energy: -50.979 flat angles C4'-P-C4' energy: -58.623 flat angles P-C4'-P energy: -41.005 tors. eta vs tors. theta energy: -58.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -723.888430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.888430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.888430 (E_RNA) where: Base-Base interactions energy: -470.898 where: short stacking energy: -200.566 Base-Backbone interact. energy: -1.198 local terms energy: -251.792422 where: bonds (distance) C4'-P energy: -52.277 bonds (distance) P-C4' energy: -57.450 flat angles C4'-P-C4' energy: -54.097 flat angles P-C4'-P energy: -41.171 tors. eta vs tors. theta energy: -46.798 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: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -713.558587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.558587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.558587 (E_RNA) where: Base-Base interactions energy: -469.002 where: short stacking energy: -226.095 Base-Backbone interact. energy: -0.539 local terms energy: -244.017849 where: bonds (distance) C4'-P energy: -49.375 bonds (distance) P-C4' energy: -50.347 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -62.072 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: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -501.542078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.542078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.542078 (E_RNA) where: Base-Base interactions energy: -307.087 where: short stacking energy: -138.798 Base-Backbone interact. energy: -0.783 local terms energy: -193.672458 where: bonds (distance) C4'-P energy: -48.441 bonds (distance) P-C4' energy: -51.146 flat angles C4'-P-C4' energy: -49.088 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -21.811 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: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -412.282500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.282500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.282500 (E_RNA) where: Base-Base interactions energy: -233.059 where: short stacking energy: -123.613 Base-Backbone interact. energy: 0.230 local terms energy: -179.452697 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -44.270 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -13.738 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: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -358.777652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.777652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.777652 (E_RNA) where: Base-Base interactions energy: -198.323 where: short stacking energy: -93.942 Base-Backbone interact. energy: -0.656 local terms energy: -159.798903 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -44.784 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -9.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -962.369080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.369080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.369080 (E_RNA) where: Base-Base interactions energy: -660.782 where: short stacking energy: -291.972 Base-Backbone interact. energy: -0.358 local terms energy: -301.229875 where: bonds (distance) C4'-P energy: -53.801 bonds (distance) P-C4' energy: -60.224 flat angles C4'-P-C4' energy: -62.779 flat angles P-C4'-P energy: -40.077 tors. eta vs tors. theta energy: -84.349 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: 197 Temperature: 0.950000 Total energy: -909.176358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.176358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.176358 (E_RNA) where: Base-Base interactions energy: -650.582 where: short stacking energy: -270.421 Base-Backbone interact. energy: -1.448 local terms energy: -257.147095 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -53.688 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -79.522 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: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -881.999119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.999119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.999119 (E_RNA) where: Base-Base interactions energy: -619.603 where: short stacking energy: -253.078 Base-Backbone interact. energy: -1.688 local terms energy: -260.708512 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -52.339 flat angles C4'-P-C4' energy: -59.440 flat angles P-C4'-P energy: -38.426 tors. eta vs tors. theta energy: -66.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -891.285111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.285111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.285111 (E_RNA) where: Base-Base interactions energy: -618.471 where: short stacking energy: -283.670 Base-Backbone interact. energy: -0.432 local terms energy: -272.382565 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -49.304 flat angles C4'-P-C4' energy: -45.353 flat angles P-C4'-P energy: -42.306 tors. eta vs tors. theta energy: -84.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -766.762351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.762351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.762351 (E_RNA) where: Base-Base interactions energy: -519.246 where: short stacking energy: -214.390 Base-Backbone interact. energy: -1.157 local terms energy: -246.358734 where: bonds (distance) C4'-P energy: -51.953 bonds (distance) P-C4' energy: -51.372 flat angles C4'-P-C4' energy: -50.217 flat angles P-C4'-P energy: -39.667 tors. eta vs tors. theta energy: -53.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -751.281588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.281588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.281588 (E_RNA) where: Base-Base interactions energy: -506.543 where: short stacking energy: -233.232 Base-Backbone interact. energy: -0.455 local terms energy: -244.283852 where: bonds (distance) C4'-P energy: -46.401 bonds (distance) P-C4' energy: -58.326 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -40.541 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -720.555815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.555815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.555815 (E_RNA) where: Base-Base interactions energy: -493.305 where: short stacking energy: -232.537 Base-Backbone interact. energy: 1.314 local terms energy: -228.563991 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -58.913 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -59.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -509.066270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.066270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.066270 (E_RNA) where: Base-Base interactions energy: -314.017 where: short stacking energy: -158.535 Base-Backbone interact. energy: -0.187 local terms energy: -194.862219 where: bonds (distance) C4'-P energy: -48.335 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -41.336 flat angles P-C4'-P energy: -38.124 tors. eta vs tors. theta energy: -20.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -395.078247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.078247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.078247 (E_RNA) where: Base-Base interactions energy: -228.212 where: short stacking energy: -103.296 Base-Backbone interact. energy: -1.754 local terms energy: -165.112534 where: bonds (distance) C4'-P energy: -48.379 bonds (distance) P-C4' energy: -50.160 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -4.335 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: 197 Temperature: 1.350000 Total energy: -322.029862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.029862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.029862 (E_RNA) where: Base-Base interactions energy: -173.102 where: short stacking energy: -103.499 Base-Backbone interact. energy: 2.122 local terms energy: -151.049782 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -13.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -970.861009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.861009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.861009 (E_RNA) where: Base-Base interactions energy: -679.235 where: short stacking energy: -301.284 Base-Backbone interact. energy: -0.270 local terms energy: -291.356171 where: bonds (distance) C4'-P energy: -52.587 bonds (distance) P-C4' energy: -58.000 flat angles C4'-P-C4' energy: -56.939 flat angles P-C4'-P energy: -39.411 tors. eta vs tors. theta energy: -84.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -906.126552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.126552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.126552 (E_RNA) where: Base-Base interactions energy: -638.094 where: short stacking energy: -256.866 Base-Backbone interact. energy: -3.018 local terms energy: -265.014648 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -53.072 flat angles C4'-P-C4' energy: -56.752 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -75.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -922.459404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.459404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.459404 (E_RNA) where: Base-Base interactions energy: -637.745 where: short stacking energy: -291.660 Base-Backbone interact. energy: -0.577 local terms energy: -284.137374 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -53.694 flat angles C4'-P-C4' energy: -54.332 flat angles P-C4'-P energy: -42.103 tors. eta vs tors. theta energy: -88.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -871.647733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.647733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.647733 (E_RNA) where: Base-Base interactions energy: -614.594 where: short stacking energy: -244.195 Base-Backbone interact. energy: -0.956 local terms energy: -256.097965 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -53.609 flat angles C4'-P-C4' energy: -54.984 flat angles P-C4'-P energy: -41.752 tors. eta vs tors. theta energy: -61.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -780.231437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.231437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.231437 (E_RNA) where: Base-Base interactions energy: -534.081 where: short stacking energy: -225.153 Base-Backbone interact. energy: -2.001 local terms energy: -244.150095 where: bonds (distance) C4'-P energy: -54.204 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -53.368 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -54.666 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: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -721.751908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.751908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.751908 (E_RNA) where: Base-Base interactions energy: -480.099 where: short stacking energy: -232.031 Base-Backbone interact. energy: -2.055 local terms energy: -239.597745 where: bonds (distance) C4'-P energy: -47.048 bonds (distance) P-C4' energy: -55.586 flat angles C4'-P-C4' energy: -58.098 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -55.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -758.791905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.791905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.791905 (E_RNA) where: Base-Base interactions energy: -528.788 where: short stacking energy: -241.216 Base-Backbone interact. energy: 0.475 local terms energy: -230.478777 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -59.769 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -56.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -512.652158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.652158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.652158 (E_RNA) where: Base-Base interactions energy: -312.888 where: short stacking energy: -161.683 Base-Backbone interact. energy: 0.482 local terms energy: -200.246835 where: bonds (distance) C4'-P energy: -45.712 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -52.806 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -32.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -443.519117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.519117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.519117 (E_RNA) where: Base-Base interactions energy: -253.366 where: short stacking energy: -115.764 Base-Backbone interact. energy: -0.601 local terms energy: -189.552668 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -47.993 flat angles C4'-P-C4' energy: -52.628 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -20.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -327.090057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.090057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.090057 (E_RNA) where: Base-Base interactions energy: -191.228 where: short stacking energy: -107.261 Base-Backbone interact. energy: 3.578 local terms energy: -139.440252 where: bonds (distance) C4'-P energy: -49.407 bonds (distance) P-C4' energy: -37.850 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: 3.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -969.278893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.278893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.278893 (E_RNA) where: Base-Base interactions energy: -669.825 where: short stacking energy: -300.553 Base-Backbone interact. energy: -1.161 local terms energy: -298.293026 where: bonds (distance) C4'-P energy: -53.101 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -56.592 flat angles P-C4'-P energy: -49.272 tors. eta vs tors. theta energy: -92.192 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: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -936.364107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.364107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.364107 (E_RNA) where: Base-Base interactions energy: -639.019 where: short stacking energy: -299.386 Base-Backbone interact. energy: -0.673 local terms energy: -296.671916 where: bonds (distance) C4'-P energy: -50.566 bonds (distance) P-C4' energy: -51.624 flat angles C4'-P-C4' energy: -58.783 flat angles P-C4'-P energy: -45.456 tors. eta vs tors. theta energy: -90.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -893.224920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.224920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.224920 (E_RNA) where: Base-Base interactions energy: -615.350 where: short stacking energy: -255.658 Base-Backbone interact. energy: 1.566 local terms energy: -279.441176 where: bonds (distance) C4'-P energy: -50.529 bonds (distance) P-C4' energy: -53.584 flat angles C4'-P-C4' energy: -53.868 flat angles P-C4'-P energy: -44.702 tors. eta vs tors. theta energy: -76.758 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: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -863.516229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.516229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.516229 (E_RNA) where: Base-Base interactions energy: -611.556 where: short stacking energy: -227.335 Base-Backbone interact. energy: -1.433 local terms energy: -250.527336 where: bonds (distance) C4'-P energy: -50.625 bonds (distance) P-C4' energy: -54.037 flat angles C4'-P-C4' energy: -61.881 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -57.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -800.268793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.268793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.268793 (E_RNA) where: Base-Base interactions energy: -556.240 where: short stacking energy: -238.459 Base-Backbone interact. energy: -3.155 local terms energy: -240.873625 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -50.089 flat angles P-C4'-P energy: -39.773 tors. eta vs tors. theta energy: -61.203 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: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -722.281610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.281610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.281610 (E_RNA) where: Base-Base interactions energy: -479.893 where: short stacking energy: -224.194 Base-Backbone interact. energy: -0.903 local terms energy: -241.485780 where: bonds (distance) C4'-P energy: -44.916 bonds (distance) P-C4' energy: -50.335 flat angles C4'-P-C4' energy: -57.533 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -54.430 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: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -717.283455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.283455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.283455 (E_RNA) where: Base-Base interactions energy: -496.223 where: short stacking energy: -217.851 Base-Backbone interact. energy: -0.471 local terms energy: -220.589577 where: bonds (distance) C4'-P energy: -45.585 bonds (distance) P-C4' energy: -52.924 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -45.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -501.690688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.690688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.690688 (E_RNA) where: Base-Base interactions energy: -312.638 where: short stacking energy: -147.354 Base-Backbone interact. energy: -0.686 local terms energy: -188.366382 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -46.595 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -16.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -406.015996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.015996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.015996 (E_RNA) where: Base-Base interactions energy: -234.016 where: short stacking energy: -103.783 Base-Backbone interact. energy: -1.256 local terms energy: -170.744177 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -53.036 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -11.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -295.025579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.025579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.025579 (E_RNA) where: Base-Base interactions energy: -143.020 where: short stacking energy: -87.144 Base-Backbone interact. energy: 0.957 local terms energy: -152.961942 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: 2.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -969.244933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.244933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.244933 (E_RNA) where: Base-Base interactions energy: -672.881 where: short stacking energy: -301.509 Base-Backbone interact. energy: -1.066 local terms energy: -295.298206 where: bonds (distance) C4'-P energy: -51.164 bonds (distance) P-C4' energy: -50.715 flat angles C4'-P-C4' energy: -58.808 flat angles P-C4'-P energy: -48.236 tors. eta vs tors. theta energy: -86.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -920.988598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.988598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.988598 (E_RNA) where: Base-Base interactions energy: -640.846 where: short stacking energy: -305.490 Base-Backbone interact. energy: 0.952 local terms energy: -281.094171 where: bonds (distance) C4'-P energy: -49.028 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -55.915 flat angles P-C4'-P energy: -42.288 tors. eta vs tors. theta energy: -83.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -893.402400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.402400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.402400 (E_RNA) where: Base-Base interactions energy: -618.660 where: short stacking energy: -253.634 Base-Backbone interact. energy: -1.864 local terms energy: -272.877909 where: bonds (distance) C4'-P energy: -56.296 bonds (distance) P-C4' energy: -49.683 flat angles C4'-P-C4' energy: -60.928 flat angles P-C4'-P energy: -35.033 tors. eta vs tors. theta energy: -70.938 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: 200 Temperature: 1.050000 Total energy: -861.009855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.009855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.009855 (E_RNA) where: Base-Base interactions energy: -608.207 where: short stacking energy: -244.577 Base-Backbone interact. energy: 4.987 local terms energy: -257.789646 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -42.825 flat angles C4'-P-C4' energy: -59.673 flat angles P-C4'-P energy: -43.688 tors. eta vs tors. theta energy: -66.756 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: 200 Temperature: 1.100000 Total energy: -756.410186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.410186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.410186 (E_RNA) where: Base-Base interactions energy: -522.948 where: short stacking energy: -219.846 Base-Backbone interact. energy: -2.716 local terms energy: -230.746177 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -58.874 flat angles C4'-P-C4' energy: -57.411 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -49.302 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: 200 Temperature: 1.150000 Total energy: -733.879843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.879843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.879843 (E_RNA) where: Base-Base interactions energy: -498.416 where: short stacking energy: -219.482 Base-Backbone interact. energy: -1.025 local terms energy: -234.438436 where: bonds (distance) C4'-P energy: -50.527 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -49.097 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -55.588 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: 200 Temperature: 1.200000 Total energy: -707.181993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.181993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.181993 (E_RNA) where: Base-Base interactions energy: -475.242 where: short stacking energy: -210.844 Base-Backbone interact. energy: 1.691 local terms energy: -233.630565 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -47.104 flat angles C4'-P-C4' energy: -59.748 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -525.509731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.509731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.509731 (E_RNA) where: Base-Base interactions energy: -336.699 where: short stacking energy: -166.758 Base-Backbone interact. energy: -2.186 local terms energy: -186.624899 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -40.321 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -29.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -420.096007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.096007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.096007 (E_RNA) where: Base-Base interactions energy: -253.892 where: short stacking energy: -136.641 Base-Backbone interact. energy: -1.151 local terms energy: -165.053372 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -44.501 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -17.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -319.668038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.668038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.668038 (E_RNA) where: Base-Base interactions energy: -145.757 where: short stacking energy: -82.591 Base-Backbone interact. energy: 2.752 local terms energy: -176.663432 where: bonds (distance) C4'-P energy: -53.024 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -12.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -976.959795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.959795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.959795 (E_RNA) where: Base-Base interactions energy: -677.812 where: short stacking energy: -291.139 Base-Backbone interact. energy: -0.520 local terms energy: -298.627592 where: bonds (distance) C4'-P energy: -51.249 bonds (distance) P-C4' energy: -60.430 flat angles C4'-P-C4' energy: -60.802 flat angles P-C4'-P energy: -42.507 tors. eta vs tors. theta energy: -83.641 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: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -934.865054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.865054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.865054 (E_RNA) where: Base-Base interactions energy: -645.723 where: short stacking energy: -288.491 Base-Backbone interact. energy: -0.123 local terms energy: -289.018557 where: bonds (distance) C4'-P energy: -57.551 bonds (distance) P-C4' energy: -49.364 flat angles C4'-P-C4' energy: -60.640 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -88.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -913.120366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.120366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.120366 (E_RNA) where: Base-Base interactions energy: -631.150 where: short stacking energy: -267.586 Base-Backbone interact. energy: 1.133 local terms energy: -283.103213 where: bonds (distance) C4'-P energy: -49.792 bonds (distance) P-C4' energy: -54.796 flat angles C4'-P-C4' energy: -61.192 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -82.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -883.225453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.225453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.225453 (E_RNA) where: Base-Base interactions energy: -621.587 where: short stacking energy: -245.895 Base-Backbone interact. energy: -1.637 local terms energy: -260.002223 where: bonds (distance) C4'-P energy: -53.091 bonds (distance) P-C4' energy: -52.298 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -38.481 tors. eta vs tors. theta energy: -65.169 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: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -762.743724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.743724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.743724 (E_RNA) where: Base-Base interactions energy: -535.328 where: short stacking energy: -201.085 Base-Backbone interact. energy: 3.935 local terms energy: -231.350753 where: bonds (distance) C4'-P energy: -51.761 bonds (distance) P-C4' energy: -54.201 flat angles C4'-P-C4' energy: -49.412 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -42.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -730.951437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.951437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.951437 (E_RNA) where: Base-Base interactions energy: -504.675 where: short stacking energy: -214.209 Base-Backbone interact. energy: -0.374 local terms energy: -225.902157 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -50.364 flat angles C4'-P-C4' energy: -54.223 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -51.269 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: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -714.915610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.915610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.915610 (E_RNA) where: Base-Base interactions energy: -491.559 where: short stacking energy: -222.108 Base-Backbone interact. energy: -0.790 local terms energy: -222.566602 where: bonds (distance) C4'-P energy: -37.744 bonds (distance) P-C4' energy: -55.864 flat angles C4'-P-C4' energy: -50.355 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -53.742 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: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -502.497209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.497209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.497209 (E_RNA) where: Base-Base interactions energy: -308.252 where: short stacking energy: -160.594 Base-Backbone interact. energy: -1.402 local terms energy: -192.843129 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -51.147 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -33.014 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: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -463.926394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.926394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.926394 (E_RNA) where: Base-Base interactions energy: -319.002 where: short stacking energy: -153.950 Base-Backbone interact. energy: -1.773 local terms energy: -143.151356 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -39.293 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -15.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -326.173827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.173827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.173827 (E_RNA) where: Base-Base interactions energy: -174.957 where: short stacking energy: -92.584 Base-Backbone interact. energy: 6.013 local terms energy: -157.229729 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -40.524 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -3.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -966.661941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.661941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.661941 (E_RNA) where: Base-Base interactions energy: -667.866 where: short stacking energy: -290.306 Base-Backbone interact. energy: -0.161 local terms energy: -298.635009 where: bonds (distance) C4'-P energy: -56.493 bonds (distance) P-C4' energy: -52.611 flat angles C4'-P-C4' energy: -58.961 flat angles P-C4'-P energy: -48.460 tors. eta vs tors. theta energy: -82.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -943.239682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.239682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.239682 (E_RNA) where: Base-Base interactions energy: -634.090 where: short stacking energy: -287.026 Base-Backbone interact. energy: -0.199 local terms energy: -308.950864 where: bonds (distance) C4'-P energy: -51.263 bonds (distance) P-C4' energy: -60.062 flat angles C4'-P-C4' energy: -62.083 flat angles P-C4'-P energy: -47.975 tors. eta vs tors. theta energy: -87.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -901.212065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.212065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.212065 (E_RNA) where: Base-Base interactions energy: -643.510 where: short stacking energy: -239.878 Base-Backbone interact. energy: 0.393 local terms energy: -258.095022 where: bonds (distance) C4'-P energy: -48.608 bonds (distance) P-C4' energy: -48.983 flat angles C4'-P-C4' energy: -50.193 flat angles P-C4'-P energy: -42.300 tors. eta vs tors. theta energy: -68.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -897.856356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.856356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.856356 (E_RNA) where: Base-Base interactions energy: -612.980 where: short stacking energy: -247.950 Base-Backbone interact. energy: 0.485 local terms energy: -285.360785 where: bonds (distance) C4'-P energy: -48.607 bonds (distance) P-C4' energy: -51.544 flat angles C4'-P-C4' energy: -62.823 flat angles P-C4'-P energy: -40.400 tors. eta vs tors. theta energy: -81.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -749.852780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.852780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.852780 (E_RNA) where: Base-Base interactions energy: -519.088 where: short stacking energy: -227.495 Base-Backbone interact. energy: -1.489 local terms energy: -229.275913 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -48.589 flat angles C4'-P-C4' energy: -55.799 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -46.992 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: 202 Temperature: 1.150000 Total energy: -728.005754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.005754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.005754 (E_RNA) where: Base-Base interactions energy: -487.800 where: short stacking energy: -210.655 Base-Backbone interact. energy: 1.444 local terms energy: -241.649401 where: bonds (distance) C4'-P energy: -51.443 bonds (distance) P-C4' energy: -50.684 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -44.476 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -697.888366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.888366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.888366 (E_RNA) where: Base-Base interactions energy: -454.597 where: short stacking energy: -196.439 Base-Backbone interact. energy: 1.323 local terms energy: -244.613771 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -56.131 flat angles C4'-P-C4' energy: -54.422 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -59.049 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: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -539.774041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.774041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.774041 (E_RNA) where: Base-Base interactions energy: -338.365 where: short stacking energy: -142.859 Base-Backbone interact. energy: -1.595 local terms energy: -199.813430 where: bonds (distance) C4'-P energy: -49.602 bonds (distance) P-C4' energy: -48.935 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -17.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -498.930199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.930199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.930199 (E_RNA) where: Base-Base interactions energy: -304.158 where: short stacking energy: -152.478 Base-Backbone interact. energy: -0.918 local terms energy: -193.854215 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -54.995 flat angles C4'-P-C4' energy: -44.671 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -29.681 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: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -317.245257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.245257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.245257 (E_RNA) where: Base-Base interactions energy: -148.603 where: short stacking energy: -93.848 Base-Backbone interact. energy: -0.527 local terms energy: -168.115980 where: bonds (distance) C4'-P energy: -49.269 bonds (distance) P-C4' energy: -42.093 flat angles C4'-P-C4' energy: -48.554 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -7.881 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: 203 Temperature: 0.900000 Total energy: -975.349115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.349115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.349115 (E_RNA) where: Base-Base interactions energy: -675.422 where: short stacking energy: -297.365 Base-Backbone interact. energy: -0.162 local terms energy: -299.765248 where: bonds (distance) C4'-P energy: -54.152 bonds (distance) P-C4' energy: -53.152 flat angles C4'-P-C4' energy: -59.565 flat angles P-C4'-P energy: -49.111 tors. eta vs tors. theta energy: -83.785 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: 203 Temperature: 0.950000 Total energy: -939.048544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.048544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.048544 (E_RNA) where: Base-Base interactions energy: -650.626 where: short stacking energy: -300.365 Base-Backbone interact. energy: 1.212 local terms energy: -289.634842 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -47.971 flat angles C4'-P-C4' energy: -62.300 flat angles P-C4'-P energy: -43.312 tors. eta vs tors. theta energy: -88.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -881.952778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.952778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.952778 (E_RNA) where: Base-Base interactions energy: -620.526 where: short stacking energy: -256.613 Base-Backbone interact. energy: -1.062 local terms energy: -260.364588 where: bonds (distance) C4'-P energy: -49.006 bonds (distance) P-C4' energy: -57.527 flat angles C4'-P-C4' energy: -56.349 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -63.074 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: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -871.146763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.146763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.146763 (E_RNA) where: Base-Base interactions energy: -607.082 where: short stacking energy: -247.652 Base-Backbone interact. energy: -0.886 local terms energy: -263.178660 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -52.649 flat angles C4'-P-C4' energy: -56.368 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -76.747 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: 203 Temperature: 1.100000 Total energy: -751.356505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.356505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.356505 (E_RNA) where: Base-Base interactions energy: -530.582 where: short stacking energy: -190.228 Base-Backbone interact. energy: -1.633 local terms energy: -219.140923 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -53.608 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -38.068 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: 203 Temperature: 1.150000 Total energy: -760.714983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.714983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.714983 (E_RNA) where: Base-Base interactions energy: -500.373 where: short stacking energy: -221.930 Base-Backbone interact. energy: 1.980 local terms energy: -262.322262 where: bonds (distance) C4'-P energy: -53.210 bonds (distance) P-C4' energy: -56.796 flat angles C4'-P-C4' energy: -48.632 flat angles P-C4'-P energy: -37.793 tors. eta vs tors. theta energy: -65.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -703.722777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.722777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.722777 (E_RNA) where: Base-Base interactions energy: -472.960 where: short stacking energy: -221.190 Base-Backbone interact. energy: -0.469 local terms energy: -230.294167 where: bonds (distance) C4'-P energy: -48.284 bonds (distance) P-C4' energy: -46.646 flat angles C4'-P-C4' energy: -55.668 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -544.769475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.769475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.769475 (E_RNA) where: Base-Base interactions energy: -342.252 where: short stacking energy: -139.057 Base-Backbone interact. energy: -1.305 local terms energy: -201.212526 where: bonds (distance) C4'-P energy: -51.482 bonds (distance) P-C4' energy: -43.811 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -25.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -470.451384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.451384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.451384 (E_RNA) where: Base-Base interactions energy: -283.579 where: short stacking energy: -130.336 Base-Backbone interact. energy: -1.182 local terms energy: -185.691271 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -54.070 flat angles C4'-P-C4' energy: -43.348 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -11.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -365.745545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.745545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.745545 (E_RNA) where: Base-Base interactions energy: -230.382 where: short stacking energy: -104.226 Base-Backbone interact. energy: 6.388 local terms energy: -141.751274 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -3.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -985.843990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.843990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.843990 (E_RNA) where: Base-Base interactions energy: -699.340 where: short stacking energy: -308.098 Base-Backbone interact. energy: 0.325 local terms energy: -286.828991 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -50.088 flat angles C4'-P-C4' energy: -63.911 flat angles P-C4'-P energy: -42.999 tors. eta vs tors. theta energy: -85.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -934.492420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.492420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.492420 (E_RNA) where: Base-Base interactions energy: -636.070 where: short stacking energy: -296.316 Base-Backbone interact. energy: -0.237 local terms energy: -298.185252 where: bonds (distance) C4'-P energy: -59.949 bonds (distance) P-C4' energy: -55.444 flat angles C4'-P-C4' energy: -59.313 flat angles P-C4'-P energy: -41.723 tors. eta vs tors. theta energy: -81.755 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: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -879.830686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.830686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.830686 (E_RNA) where: Base-Base interactions energy: -630.474 where: short stacking energy: -259.701 Base-Backbone interact. energy: -0.721 local terms energy: -248.634839 where: bonds (distance) C4'-P energy: -50.512 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -53.208 flat angles P-C4'-P energy: -38.887 tors. eta vs tors. theta energy: -64.408 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: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -877.404113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.404113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.404113 (E_RNA) where: Base-Base interactions energy: -603.152 where: short stacking energy: -260.922 Base-Backbone interact. energy: -0.200 local terms energy: -274.052190 where: bonds (distance) C4'-P energy: -55.927 bonds (distance) P-C4' energy: -53.299 flat angles C4'-P-C4' energy: -54.539 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -77.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -786.938694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.938694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.938694 (E_RNA) where: Base-Base interactions energy: -542.175 where: short stacking energy: -237.317 Base-Backbone interact. energy: 2.067 local terms energy: -246.830805 where: bonds (distance) C4'-P energy: -50.103 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -55.295 flat angles P-C4'-P energy: -36.426 tors. eta vs tors. theta energy: -58.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -745.233906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.233906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.233906 (E_RNA) where: Base-Base interactions energy: -512.469 where: short stacking energy: -213.000 Base-Backbone interact. energy: -0.675 local terms energy: -232.090605 where: bonds (distance) C4'-P energy: -53.569 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -48.210 flat angles P-C4'-P energy: -38.784 tors. eta vs tors. theta energy: -56.026 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: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -689.934847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.934847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.934847 (E_RNA) where: Base-Base interactions energy: -464.769 where: short stacking energy: -204.880 Base-Backbone interact. energy: -0.920 local terms energy: -224.245888 where: bonds (distance) C4'-P energy: -44.380 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -52.625 flat angles P-C4'-P energy: -37.449 tors. eta vs tors. theta energy: -47.932 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: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -500.399970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.399970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.399970 (E_RNA) where: Base-Base interactions energy: -322.877 where: short stacking energy: -145.477 Base-Backbone interact. energy: 1.321 local terms energy: -178.843884 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -35.622 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -20.178 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: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -443.498008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.498008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.498008 (E_RNA) where: Base-Base interactions energy: -284.126 where: short stacking energy: -130.281 Base-Backbone interact. energy: 2.830 local terms energy: -162.202339 where: bonds (distance) C4'-P energy: -42.796 bonds (distance) P-C4' energy: -52.820 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -12.140 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: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -412.130568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.130568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.130568 (E_RNA) where: Base-Base interactions energy: -237.293 where: short stacking energy: -117.815 Base-Backbone interact. energy: -0.388 local terms energy: -174.449472 where: bonds (distance) C4'-P energy: -46.124 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -38.326 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -11.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -969.903041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.903041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.903041 (E_RNA) where: Base-Base interactions energy: -669.353 where: short stacking energy: -288.305 Base-Backbone interact. energy: -1.681 local terms energy: -298.868711 where: bonds (distance) C4'-P energy: -50.327 bonds (distance) P-C4' energy: -58.058 flat angles C4'-P-C4' energy: -59.721 flat angles P-C4'-P energy: -48.869 tors. eta vs tors. theta energy: -81.894 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: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -959.368165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.368165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.368165 (E_RNA) where: Base-Base interactions energy: -659.838 where: short stacking energy: -292.222 Base-Backbone interact. energy: -2.094 local terms energy: -297.436082 where: bonds (distance) C4'-P energy: -55.451 bonds (distance) P-C4' energy: -58.387 flat angles C4'-P-C4' energy: -56.078 flat angles P-C4'-P energy: -44.924 tors. eta vs tors. theta energy: -82.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -877.254333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.254333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.254333 (E_RNA) where: Base-Base interactions energy: -630.776 where: short stacking energy: -270.940 Base-Backbone interact. energy: -0.605 local terms energy: -245.873510 where: bonds (distance) C4'-P energy: -48.026 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -61.124 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -65.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -808.038742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.038742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.038742 (E_RNA) where: Base-Base interactions energy: -550.616 where: short stacking energy: -236.573 Base-Backbone interact. energy: -0.873 local terms energy: -256.549854 where: bonds (distance) C4'-P energy: -50.944 bonds (distance) P-C4' energy: -50.535 flat angles C4'-P-C4' energy: -56.226 flat angles P-C4'-P energy: -39.768 tors. eta vs tors. theta energy: -59.076 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: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -834.138181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.138181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.138181 (E_RNA) where: Base-Base interactions energy: -581.715 where: short stacking energy: -242.513 Base-Backbone interact. energy: 2.010 local terms energy: -254.432533 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -50.953 flat angles C4'-P-C4' energy: -61.373 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -69.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -776.481070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.481070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.481070 (E_RNA) where: Base-Base interactions energy: -539.182 where: short stacking energy: -236.721 Base-Backbone interact. energy: -1.993 local terms energy: -235.306190 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -54.000 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -56.843 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: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -724.440592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.440592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.440592 (E_RNA) where: Base-Base interactions energy: -479.208 where: short stacking energy: -217.401 Base-Backbone interact. energy: -0.728 local terms energy: -244.504584 where: bonds (distance) C4'-P energy: -57.417 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -52.322 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -51.547 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: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -517.910675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.910675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.910675 (E_RNA) where: Base-Base interactions energy: -336.557 where: short stacking energy: -139.076 Base-Backbone interact. energy: -0.812 local terms energy: -180.541458 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -48.927 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -24.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -438.759551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.759551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.759551 (E_RNA) where: Base-Base interactions energy: -272.229 where: short stacking energy: -135.365 Base-Backbone interact. energy: 1.488 local terms energy: -168.017926 where: bonds (distance) C4'-P energy: -47.608 bonds (distance) P-C4' energy: -38.916 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -18.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -401.460603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.460603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.460603 (E_RNA) where: Base-Base interactions energy: -244.113 where: short stacking energy: -115.484 Base-Backbone interact. energy: -1.016 local terms energy: -156.330845 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -54.145 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -8.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -979.798720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.798720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.798720 (E_RNA) where: Base-Base interactions energy: -682.548 where: short stacking energy: -290.284 Base-Backbone interact. energy: -3.750 local terms energy: -293.500889 where: bonds (distance) C4'-P energy: -56.661 bonds (distance) P-C4' energy: -50.542 flat angles C4'-P-C4' energy: -60.634 flat angles P-C4'-P energy: -46.881 tors. eta vs tors. theta energy: -78.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -929.389508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.389508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.389508 (E_RNA) where: Base-Base interactions energy: -633.885 where: short stacking energy: -291.753 Base-Backbone interact. energy: -0.330 local terms energy: -295.174409 where: bonds (distance) C4'-P energy: -48.372 bonds (distance) P-C4' energy: -53.232 flat angles C4'-P-C4' energy: -63.915 flat angles P-C4'-P energy: -41.118 tors. eta vs tors. theta energy: -88.538 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: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -876.670811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.670811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.670811 (E_RNA) where: Base-Base interactions energy: -624.622 where: short stacking energy: -267.260 Base-Backbone interact. energy: -0.470 local terms energy: -251.578321 where: bonds (distance) C4'-P energy: -48.097 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -60.296 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -69.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -852.866399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.866399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.866399 (E_RNA) where: Base-Base interactions energy: -586.520 where: short stacking energy: -275.769 Base-Backbone interact. energy: -0.343 local terms energy: -266.003040 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -58.692 flat angles P-C4'-P energy: -39.412 tors. eta vs tors. theta energy: -76.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -849.033742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.033742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.033742 (E_RNA) where: Base-Base interactions energy: -596.421 where: short stacking energy: -255.388 Base-Backbone interact. energy: -1.141 local terms energy: -251.471933 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -51.246 flat angles C4'-P-C4' energy: -49.192 flat angles P-C4'-P energy: -35.239 tors. eta vs tors. theta energy: -70.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -733.250020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.250020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.250020 (E_RNA) where: Base-Base interactions energy: -497.513 where: short stacking energy: -216.079 Base-Backbone interact. energy: -1.769 local terms energy: -233.967323 where: bonds (distance) C4'-P energy: -52.710 bonds (distance) P-C4' energy: -49.274 flat angles C4'-P-C4' energy: -50.913 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -54.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -730.280008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.280008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.280008 (E_RNA) where: Base-Base interactions energy: -495.566 where: short stacking energy: -212.530 Base-Backbone interact. energy: -1.480 local terms energy: -233.234556 where: bonds (distance) C4'-P energy: -48.318 bonds (distance) P-C4' energy: -42.777 flat angles C4'-P-C4' energy: -49.871 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -58.734 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: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -576.035196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.035196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.035196 (E_RNA) where: Base-Base interactions energy: -379.709 where: short stacking energy: -178.116 Base-Backbone interact. energy: -1.582 local terms energy: -194.743664 where: bonds (distance) C4'-P energy: -44.633 bonds (distance) P-C4' energy: -44.858 flat angles C4'-P-C4' energy: -41.495 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -508.155710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.155710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.155710 (E_RNA) where: Base-Base interactions energy: -327.023 where: short stacking energy: -175.482 Base-Backbone interact. energy: 1.831 local terms energy: -182.963809 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -46.771 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -38.107 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: 206 Temperature: 1.350000 Total energy: -374.643954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.643954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.643954 (E_RNA) where: Base-Base interactions energy: -223.096 where: short stacking energy: -107.620 Base-Backbone interact. energy: -0.887 local terms energy: -150.660886 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -40.237 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: 0.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -971.636028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.636028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.636028 (E_RNA) where: Base-Base interactions energy: -675.575 where: short stacking energy: -304.689 Base-Backbone interact. energy: -0.270 local terms energy: -295.791262 where: bonds (distance) C4'-P energy: -57.688 bonds (distance) P-C4' energy: -53.199 flat angles C4'-P-C4' energy: -66.694 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -84.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -941.952212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.952212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.952212 (E_RNA) where: Base-Base interactions energy: -636.149 where: short stacking energy: -289.654 Base-Backbone interact. energy: -1.634 local terms energy: -304.169123 where: bonds (distance) C4'-P energy: -50.923 bonds (distance) P-C4' energy: -54.577 flat angles C4'-P-C4' energy: -61.137 flat angles P-C4'-P energy: -39.775 tors. eta vs tors. theta energy: -97.757 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: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -870.254121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.254121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.254121 (E_RNA) where: Base-Base interactions energy: -607.996 where: short stacking energy: -254.903 Base-Backbone interact. energy: 2.114 local terms energy: -264.371549 where: bonds (distance) C4'-P energy: -48.401 bonds (distance) P-C4' energy: -56.125 flat angles C4'-P-C4' energy: -54.672 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -65.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -884.942090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.942090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.942090 (E_RNA) where: Base-Base interactions energy: -613.706 where: short stacking energy: -244.909 Base-Backbone interact. energy: 0.014 local terms energy: -271.250236 where: bonds (distance) C4'-P energy: -53.229 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -52.396 flat angles P-C4'-P energy: -41.042 tors. eta vs tors. theta energy: -74.393 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: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -819.378261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.378261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.378261 (E_RNA) where: Base-Base interactions energy: -558.525 where: short stacking energy: -256.259 Base-Backbone interact. energy: -2.675 local terms energy: -258.177517 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -35.453 flat angles C4'-P-C4' energy: -62.392 flat angles P-C4'-P energy: -40.426 tors. eta vs tors. theta energy: -79.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -742.109904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.109904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.109904 (E_RNA) where: Base-Base interactions energy: -495.344 where: short stacking energy: -195.942 Base-Backbone interact. energy: -1.756 local terms energy: -245.009397 where: bonds (distance) C4'-P energy: -47.847 bonds (distance) P-C4' energy: -55.092 flat angles C4'-P-C4' energy: -56.566 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -52.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -698.182197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.182197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.182197 (E_RNA) where: Base-Base interactions energy: -475.001 where: short stacking energy: -190.916 Base-Backbone interact. energy: -1.556 local terms energy: -221.625182 where: bonds (distance) C4'-P energy: -46.761 bonds (distance) P-C4' energy: -51.044 flat angles C4'-P-C4' energy: -54.813 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -574.929397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.929397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.929397 (E_RNA) where: Base-Base interactions energy: -376.650 where: short stacking energy: -164.500 Base-Backbone interact. energy: 4.279 local terms energy: -202.558740 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -53.246 flat angles C4'-P-C4' energy: -53.178 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -33.583 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: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -454.386609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.386609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.386609 (E_RNA) where: Base-Base interactions energy: -287.340 where: short stacking energy: -130.827 Base-Backbone interact. energy: 0.222 local terms energy: -167.268978 where: bonds (distance) C4'-P energy: -47.966 bonds (distance) P-C4' energy: -35.444 flat angles C4'-P-C4' energy: -46.164 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -13.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -402.122837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.122837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.122837 (E_RNA) where: Base-Base interactions energy: -213.936 where: short stacking energy: -108.140 Base-Backbone interact. energy: -1.266 local terms energy: -186.920936 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -54.547 flat angles C4'-P-C4' energy: -48.015 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -8.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -972.795493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.795493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.795493 (E_RNA) where: Base-Base interactions energy: -682.618 where: short stacking energy: -292.055 Base-Backbone interact. energy: -2.791 local terms energy: -287.386614 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -56.476 flat angles C4'-P-C4' energy: -58.989 flat angles P-C4'-P energy: -43.877 tors. eta vs tors. theta energy: -83.459 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: 208 Temperature: 0.950000 Total energy: -928.037820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.037820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.037820 (E_RNA) where: Base-Base interactions energy: -640.804 where: short stacking energy: -301.389 Base-Backbone interact. energy: -0.800 local terms energy: -286.433299 where: bonds (distance) C4'-P energy: -52.812 bonds (distance) P-C4' energy: -48.745 flat angles C4'-P-C4' energy: -51.089 flat angles P-C4'-P energy: -43.046 tors. eta vs tors. theta energy: -90.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -886.280644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.280644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.280644 (E_RNA) where: Base-Base interactions energy: -612.122 where: short stacking energy: -249.560 Base-Backbone interact. energy: -0.875 local terms energy: -273.283968 where: bonds (distance) C4'-P energy: -60.300 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -56.309 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -76.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -864.533207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.533207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.533207 (E_RNA) where: Base-Base interactions energy: -601.483 where: short stacking energy: -257.491 Base-Backbone interact. energy: -2.105 local terms energy: -260.945509 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -54.224 flat angles C4'-P-C4' energy: -56.760 flat angles P-C4'-P energy: -39.894 tors. eta vs tors. theta energy: -66.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -805.687057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.687057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.687057 (E_RNA) where: Base-Base interactions energy: -557.504 where: short stacking energy: -258.775 Base-Backbone interact. energy: 1.185 local terms energy: -249.367456 where: bonds (distance) C4'-P energy: -48.419 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -61.626 flat angles P-C4'-P energy: -33.491 tors. eta vs tors. theta energy: -70.151 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: 208 Temperature: 1.150000 Total energy: -708.337277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.337277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.337277 (E_RNA) where: Base-Base interactions energy: -472.863 where: short stacking energy: -201.385 Base-Backbone interact. energy: -1.021 local terms energy: -234.453223 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -49.990 flat angles C4'-P-C4' energy: -57.366 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -56.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -675.486842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.486842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.486842 (E_RNA) where: Base-Base interactions energy: -461.665 where: short stacking energy: -190.119 Base-Backbone interact. energy: -1.975 local terms energy: -211.847103 where: bonds (distance) C4'-P energy: -49.282 bonds (distance) P-C4' energy: -50.336 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -574.412916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.412916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.412916 (E_RNA) where: Base-Base interactions energy: -357.610 where: short stacking energy: -150.169 Base-Backbone interact. energy: 0.781 local terms energy: -217.583511 where: bonds (distance) C4'-P energy: -49.742 bonds (distance) P-C4' energy: -52.951 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -37.166 tors. eta vs tors. theta energy: -31.320 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: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -452.694130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.694130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.694130 (E_RNA) where: Base-Base interactions energy: -296.105 where: short stacking energy: -137.782 Base-Backbone interact. energy: 5.039 local terms energy: -161.628470 where: bonds (distance) C4'-P energy: -49.565 bonds (distance) P-C4' energy: -37.627 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -15.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -379.934552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.934552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.934552 (E_RNA) where: Base-Base interactions energy: -219.759 where: short stacking energy: -125.394 Base-Backbone interact. energy: -0.455 local terms energy: -159.720688 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -38.388 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -19.496 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: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -967.121100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.121100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.121100 (E_RNA) where: Base-Base interactions energy: -674.424 where: short stacking energy: -300.472 Base-Backbone interact. energy: 2.471 local terms energy: -295.168017 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -53.175 flat angles C4'-P-C4' energy: -64.297 flat angles P-C4'-P energy: -46.856 tors. eta vs tors. theta energy: -84.759 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: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -953.612230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.612230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.612230 (E_RNA) where: Base-Base interactions energy: -647.003 where: short stacking energy: -296.472 Base-Backbone interact. energy: -2.379 local terms energy: -304.230000 where: bonds (distance) C4'-P energy: -57.729 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -63.100 flat angles P-C4'-P energy: -46.561 tors. eta vs tors. theta energy: -88.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -905.475491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.475491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.475491 (E_RNA) where: Base-Base interactions energy: -635.356 where: short stacking energy: -254.448 Base-Backbone interact. energy: -0.663 local terms energy: -269.457258 where: bonds (distance) C4'-P energy: -48.367 bonds (distance) P-C4' energy: -55.352 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -40.205 tors. eta vs tors. theta energy: -79.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -859.937915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.937915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.937915 (E_RNA) where: Base-Base interactions energy: -591.186 where: short stacking energy: -247.110 Base-Backbone interact. energy: -1.701 local terms energy: -267.050697 where: bonds (distance) C4'-P energy: -51.967 bonds (distance) P-C4' energy: -55.620 flat angles C4'-P-C4' energy: -51.691 flat angles P-C4'-P energy: -40.194 tors. eta vs tors. theta energy: -67.578 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: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -818.239682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.239682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.239682 (E_RNA) where: Base-Base interactions energy: -556.458 where: short stacking energy: -256.152 Base-Backbone interact. energy: -0.184 local terms energy: -261.597551 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -51.157 flat angles C4'-P-C4' energy: -49.967 flat angles P-C4'-P energy: -38.041 tors. eta vs tors. theta energy: -76.981 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: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -738.971563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.971563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.971563 (E_RNA) where: Base-Base interactions energy: -514.557 where: short stacking energy: -217.181 Base-Backbone interact. energy: 0.385 local terms energy: -224.799117 where: bonds (distance) C4'-P energy: -45.158 bonds (distance) P-C4' energy: -50.852 flat angles C4'-P-C4' energy: -52.759 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -54.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -637.060027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.060027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.060027 (E_RNA) where: Base-Base interactions energy: -428.945 where: short stacking energy: -181.993 Base-Backbone interact. energy: -0.836 local terms energy: -207.279288 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -34.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -575.276651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.276651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.276651 (E_RNA) where: Base-Base interactions energy: -375.274 where: short stacking energy: -173.656 Base-Backbone interact. energy: -0.547 local terms energy: -199.455790 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -33.676 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: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -436.760123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.760123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.760123 (E_RNA) where: Base-Base interactions energy: -265.678 where: short stacking energy: -130.985 Base-Backbone interact. energy: -0.302 local terms energy: -170.779646 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -35.470 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -28.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -344.567354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.567354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.567354 (E_RNA) where: Base-Base interactions energy: -199.904 where: short stacking energy: -102.458 Base-Backbone interact. energy: -0.112 local terms energy: -144.551244 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -27.088 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: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -959.243741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.243741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.243741 (E_RNA) where: Base-Base interactions energy: -652.409 where: short stacking energy: -302.254 Base-Backbone interact. energy: -1.647 local terms energy: -305.187516 where: bonds (distance) C4'-P energy: -54.391 bonds (distance) P-C4' energy: -48.925 flat angles C4'-P-C4' energy: -65.889 flat angles P-C4'-P energy: -48.139 tors. eta vs tors. theta energy: -87.844 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: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -948.395058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.395058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.395058 (E_RNA) where: Base-Base interactions energy: -641.881 where: short stacking energy: -298.240 Base-Backbone interact. energy: -0.165 local terms energy: -306.348392 where: bonds (distance) C4'-P energy: -58.276 bonds (distance) P-C4' energy: -50.511 flat angles C4'-P-C4' energy: -65.840 flat angles P-C4'-P energy: -39.088 tors. eta vs tors. theta energy: -92.633 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: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -858.954668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.954668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.954668 (E_RNA) where: Base-Base interactions energy: -601.127 where: short stacking energy: -250.437 Base-Backbone interact. energy: 0.251 local terms energy: -258.078390 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -56.272 flat angles C4'-P-C4' energy: -55.259 flat angles P-C4'-P energy: -43.572 tors. eta vs tors. theta energy: -54.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -895.194358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.194358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.194358 (E_RNA) where: Base-Base interactions energy: -609.080 where: short stacking energy: -258.990 Base-Backbone interact. energy: -1.203 local terms energy: -284.911696 where: bonds (distance) C4'-P energy: -52.840 bonds (distance) P-C4' energy: -50.594 flat angles C4'-P-C4' energy: -63.783 flat angles P-C4'-P energy: -38.722 tors. eta vs tors. theta energy: -78.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -773.850064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.850064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.850064 (E_RNA) where: Base-Base interactions energy: -528.055 where: short stacking energy: -231.816 Base-Backbone interact. energy: -0.833 local terms energy: -244.962740 where: bonds (distance) C4'-P energy: -45.777 bonds (distance) P-C4' energy: -55.188 flat angles C4'-P-C4' energy: -51.856 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -55.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -786.464576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.464576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.464576 (E_RNA) where: Base-Base interactions energy: -545.067 where: short stacking energy: -246.133 Base-Backbone interact. energy: -1.174 local terms energy: -240.223738 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -49.931 flat angles C4'-P-C4' energy: -48.419 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -69.470 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: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -588.345619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.345619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.345619 (E_RNA) where: Base-Base interactions energy: -373.424 where: short stacking energy: -169.613 Base-Backbone interact. energy: -1.698 local terms energy: -213.223862 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -48.514 flat angles C4'-P-C4' energy: -51.113 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -44.586 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: 210 Temperature: 1.250000 Total energy: -637.172257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.172257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.172257 (E_RNA) where: Base-Base interactions energy: -414.891 where: short stacking energy: -180.439 Base-Backbone interact. energy: -1.829 local terms energy: -220.452914 where: bonds (distance) C4'-P energy: -53.136 bonds (distance) P-C4' energy: -53.170 flat angles C4'-P-C4' energy: -51.227 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -451.560772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.560772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.560772 (E_RNA) where: Base-Base interactions energy: -272.325 where: short stacking energy: -147.593 Base-Backbone interact. energy: -0.952 local terms energy: -178.284044 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -44.886 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -21.434 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: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -347.425283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.425283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.425283 (E_RNA) where: Base-Base interactions energy: -195.679 where: short stacking energy: -120.640 Base-Backbone interact. energy: 4.531 local terms energy: -156.277191 where: bonds (distance) C4'-P energy: -32.970 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -10.856 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: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -954.831912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.831912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.831912 (E_RNA) where: Base-Base interactions energy: -652.469 where: short stacking energy: -280.970 Base-Backbone interact. energy: -0.210 local terms energy: -302.153229 where: bonds (distance) C4'-P energy: -59.438 bonds (distance) P-C4' energy: -59.039 flat angles C4'-P-C4' energy: -56.440 flat angles P-C4'-P energy: -43.450 tors. eta vs tors. theta energy: -83.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -939.886466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.886466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.886466 (E_RNA) where: Base-Base interactions energy: -650.168 where: short stacking energy: -306.665 Base-Backbone interact. energy: 0.369 local terms energy: -290.087752 where: bonds (distance) C4'-P energy: -47.670 bonds (distance) P-C4' energy: -52.574 flat angles C4'-P-C4' energy: -64.262 flat angles P-C4'-P energy: -40.437 tors. eta vs tors. theta energy: -85.146 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: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -848.231208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.231208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.231208 (E_RNA) where: Base-Base interactions energy: -592.987 where: short stacking energy: -245.965 Base-Backbone interact. energy: -0.213 local terms energy: -255.030855 where: bonds (distance) C4'-P energy: -50.084 bonds (distance) P-C4' energy: -54.269 flat angles C4'-P-C4' energy: -54.406 flat angles P-C4'-P energy: -37.076 tors. eta vs tors. theta energy: -59.195 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: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -878.979332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.979332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.979332 (E_RNA) where: Base-Base interactions energy: -607.852 where: short stacking energy: -252.119 Base-Backbone interact. energy: -3.121 local terms energy: -268.006789 where: bonds (distance) C4'-P energy: -53.690 bonds (distance) P-C4' energy: -56.861 flat angles C4'-P-C4' energy: -59.544 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -70.031 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: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -788.329249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.329249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.329249 (E_RNA) where: Base-Base interactions energy: -538.298 where: short stacking energy: -224.089 Base-Backbone interact. energy: 0.997 local terms energy: -251.028287 where: bonds (distance) C4'-P energy: -59.079 bonds (distance) P-C4' energy: -54.735 flat angles C4'-P-C4' energy: -55.099 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -771.893827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.893827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.893827 (E_RNA) where: Base-Base interactions energy: -524.571 where: short stacking energy: -240.385 Base-Backbone interact. energy: -0.764 local terms energy: -246.558490 where: bonds (distance) C4'-P energy: -55.533 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -54.778 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -64.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -599.043858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.043858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.043858 (E_RNA) where: Base-Base interactions energy: -389.294 where: short stacking energy: -151.827 Base-Backbone interact. energy: -1.503 local terms energy: -208.247404 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -51.564 flat angles C4'-P-C4' energy: -47.327 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -31.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -637.714441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.714441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.714441 (E_RNA) where: Base-Base interactions energy: -439.101 where: short stacking energy: -177.552 Base-Backbone interact. energy: -2.997 local terms energy: -195.615874 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -34.580 flat angles C4'-P-C4' energy: -52.479 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -40.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -428.561519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.561519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.561519 (E_RNA) where: Base-Base interactions energy: -252.364 where: short stacking energy: -122.082 Base-Backbone interact. energy: -0.506 local terms energy: -175.691290 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -52.811 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -11.084 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: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -368.237590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.237590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.237590 (E_RNA) where: Base-Base interactions energy: -186.952 where: short stacking energy: -113.569 Base-Backbone interact. energy: -0.785 local terms energy: -180.500722 where: bonds (distance) C4'-P energy: -49.514 bonds (distance) P-C4' energy: -37.600 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -26.729 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: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -956.708607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.708607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.708607 (E_RNA) where: Base-Base interactions energy: -665.508 where: short stacking energy: -290.677 Base-Backbone interact. energy: -0.095 local terms energy: -291.105665 where: bonds (distance) C4'-P energy: -48.764 bonds (distance) P-C4' energy: -52.852 flat angles C4'-P-C4' energy: -64.677 flat angles P-C4'-P energy: -38.102 tors. eta vs tors. theta energy: -86.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -943.113169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.113169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.113169 (E_RNA) where: Base-Base interactions energy: -645.941 where: short stacking energy: -303.045 Base-Backbone interact. energy: -0.205 local terms energy: -296.966839 where: bonds (distance) C4'-P energy: -57.822 bonds (distance) P-C4' energy: -48.851 flat angles C4'-P-C4' energy: -58.089 flat angles P-C4'-P energy: -41.897 tors. eta vs tors. theta energy: -90.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -868.958896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.958896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.958896 (E_RNA) where: Base-Base interactions energy: -602.000 where: short stacking energy: -236.793 Base-Backbone interact. energy: 0.894 local terms energy: -267.853147 where: bonds (distance) C4'-P energy: -55.561 bonds (distance) P-C4' energy: -54.600 flat angles C4'-P-C4' energy: -56.465 flat angles P-C4'-P energy: -41.995 tors. eta vs tors. theta energy: -59.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -869.658854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.658854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.658854 (E_RNA) where: Base-Base interactions energy: -617.627 where: short stacking energy: -251.399 Base-Backbone interact. energy: -0.280 local terms energy: -251.751208 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -58.953 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -69.860 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: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -825.139071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.139071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.139071 (E_RNA) where: Base-Base interactions energy: -578.585 where: short stacking energy: -248.109 Base-Backbone interact. energy: -0.531 local terms energy: -246.022872 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -51.713 flat angles C4'-P-C4' energy: -53.263 flat angles P-C4'-P energy: -35.664 tors. eta vs tors. theta energy: -60.121 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: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -766.734117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.734117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.734117 (E_RNA) where: Base-Base interactions energy: -529.808 where: short stacking energy: -227.558 Base-Backbone interact. energy: -0.044 local terms energy: -236.882225 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -65.108 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: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -695.402975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.402975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.402975 (E_RNA) where: Base-Base interactions energy: -461.411 where: short stacking energy: -198.374 Base-Backbone interact. energy: -1.520 local terms energy: -232.472145 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -50.059 flat angles P-C4'-P energy: -33.436 tors. eta vs tors. theta energy: -56.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -580.282040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.282040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.282040 (E_RNA) where: Base-Base interactions energy: -381.234 where: short stacking energy: -171.813 Base-Backbone interact. energy: -0.518 local terms energy: -198.530426 where: bonds (distance) C4'-P energy: -50.426 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -33.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -436.264644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.264644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.264644 (E_RNA) where: Base-Base interactions energy: -256.570 where: short stacking energy: -126.355 Base-Backbone interact. energy: 3.066 local terms energy: -182.760223 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -49.939 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -21.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -346.655999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.655999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.655999 (E_RNA) where: Base-Base interactions energy: -195.138 where: short stacking energy: -113.297 Base-Backbone interact. energy: -0.029 local terms energy: -151.489439 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -49.741 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -14.363 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: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -983.043076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.043076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.043076 (E_RNA) where: Base-Base interactions energy: -673.756 where: short stacking energy: -293.629 Base-Backbone interact. energy: -0.648 local terms energy: -308.638677 where: bonds (distance) C4'-P energy: -54.358 bonds (distance) P-C4' energy: -59.002 flat angles C4'-P-C4' energy: -62.151 flat angles P-C4'-P energy: -47.917 tors. eta vs tors. theta energy: -85.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -925.269972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.269972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.269972 (E_RNA) where: Base-Base interactions energy: -631.189 where: short stacking energy: -292.625 Base-Backbone interact. energy: -1.390 local terms energy: -292.690912 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -62.292 flat angles C4'-P-C4' energy: -59.571 flat angles P-C4'-P energy: -44.631 tors. eta vs tors. theta energy: -81.706 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: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -882.123070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.123070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.123070 (E_RNA) where: Base-Base interactions energy: -606.656 where: short stacking energy: -244.803 Base-Backbone interact. energy: -1.887 local terms energy: -273.579649 where: bonds (distance) C4'-P energy: -58.539 bonds (distance) P-C4' energy: -59.211 flat angles C4'-P-C4' energy: -55.059 flat angles P-C4'-P energy: -40.379 tors. eta vs tors. theta energy: -60.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -887.125869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.125869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.125869 (E_RNA) where: Base-Base interactions energy: -620.507 where: short stacking energy: -247.900 Base-Backbone interact. energy: 0.039 local terms energy: -266.657826 where: bonds (distance) C4'-P energy: -46.905 bonds (distance) P-C4' energy: -54.113 flat angles C4'-P-C4' energy: -59.735 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -75.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -803.144081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.144081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.144081 (E_RNA) where: Base-Base interactions energy: -552.808 where: short stacking energy: -263.575 Base-Backbone interact. energy: -0.209 local terms energy: -250.127895 where: bonds (distance) C4'-P energy: -39.842 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -48.325 flat angles P-C4'-P energy: -41.736 tors. eta vs tors. theta energy: -76.196 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: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -737.297397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.297397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.297397 (E_RNA) where: Base-Base interactions energy: -520.485 where: short stacking energy: -230.447 Base-Backbone interact. energy: -1.019 local terms energy: -215.793681 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -49.697 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -62.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -696.458822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.458822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.458822 (E_RNA) where: Base-Base interactions energy: -476.839 where: short stacking energy: -193.153 Base-Backbone interact. energy: -1.150 local terms energy: -218.469943 where: bonds (distance) C4'-P energy: -32.712 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -47.893 flat angles P-C4'-P energy: -42.835 tors. eta vs tors. theta energy: -46.148 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: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -620.139938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.139938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.139938 (E_RNA) where: Base-Base interactions energy: -420.333 where: short stacking energy: -170.215 Base-Backbone interact. energy: -3.008 local terms energy: -196.798969 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -46.584 flat angles C4'-P-C4' energy: -51.679 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -25.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -431.708609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.708609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.708609 (E_RNA) where: Base-Base interactions energy: -250.686 where: short stacking energy: -133.631 Base-Backbone interact. energy: -0.553 local terms energy: -180.469342 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -42.234 flat angles P-C4'-P energy: -38.600 tors. eta vs tors. theta energy: -24.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -332.262386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.262386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.262386 (E_RNA) where: Base-Base interactions energy: -184.408 where: short stacking energy: -109.846 Base-Backbone interact. energy: -0.272 local terms energy: -147.581885 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -8.630 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: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -989.014366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.014366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.014366 (E_RNA) where: Base-Base interactions energy: -686.484 where: short stacking energy: -298.721 Base-Backbone interact. energy: 0.946 local terms energy: -303.476177 where: bonds (distance) C4'-P energy: -48.970 bonds (distance) P-C4' energy: -57.593 flat angles C4'-P-C4' energy: -62.834 flat angles P-C4'-P energy: -44.300 tors. eta vs tors. theta energy: -89.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -919.504443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.504443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.504443 (E_RNA) where: Base-Base interactions energy: -630.164 where: short stacking energy: -276.373 Base-Backbone interact. energy: 0.626 local terms energy: -289.965713 where: bonds (distance) C4'-P energy: -55.445 bonds (distance) P-C4' energy: -51.122 flat angles C4'-P-C4' energy: -62.061 flat angles P-C4'-P energy: -38.177 tors. eta vs tors. theta energy: -83.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -879.541874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.541874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.541874 (E_RNA) where: Base-Base interactions energy: -618.991 where: short stacking energy: -248.831 Base-Backbone interact. energy: -0.954 local terms energy: -259.597203 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -54.705 flat angles C4'-P-C4' energy: -54.994 flat angles P-C4'-P energy: -34.419 tors. eta vs tors. theta energy: -70.158 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: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -859.922864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.922864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.922864 (E_RNA) where: Base-Base interactions energy: -621.735 where: short stacking energy: -248.754 Base-Backbone interact. energy: 0.558 local terms energy: -238.746099 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -50.134 flat angles C4'-P-C4' energy: -56.408 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -69.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -713.909457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.909457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.909457 (E_RNA) where: Base-Base interactions energy: -489.106 where: short stacking energy: -213.712 Base-Backbone interact. energy: -1.110 local terms energy: -223.692910 where: bonds (distance) C4'-P energy: -47.503 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -47.748 flat angles P-C4'-P energy: -39.911 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -778.183712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.183712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.183712 (E_RNA) where: Base-Base interactions energy: -531.000 where: short stacking energy: -224.781 Base-Backbone interact. energy: 1.095 local terms energy: -248.278629 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -56.205 flat angles C4'-P-C4' energy: -54.757 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -67.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -674.060089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.060089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.060089 (E_RNA) where: Base-Base interactions energy: -463.299 where: short stacking energy: -192.801 Base-Backbone interact. energy: -2.595 local terms energy: -208.165413 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -40.407 flat angles C4'-P-C4' energy: -44.074 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -50.782 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: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -624.960616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.960616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.960616 (E_RNA) where: Base-Base interactions energy: -412.429 where: short stacking energy: -173.012 Base-Backbone interact. energy: -0.631 local terms energy: -211.899852 where: bonds (distance) C4'-P energy: -47.883 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -39.166 flat angles P-C4'-P energy: -37.834 tors. eta vs tors. theta energy: -40.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -438.478286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.478286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.478286 (E_RNA) where: Base-Base interactions energy: -255.262 where: short stacking energy: -143.679 Base-Backbone interact. energy: 1.719 local terms energy: -184.935641 where: bonds (distance) C4'-P energy: -46.951 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -39.114 flat angles P-C4'-P energy: -33.009 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: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -354.038602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.038602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.038602 (E_RNA) where: Base-Base interactions energy: -178.364 where: short stacking energy: -107.757 Base-Backbone interact. energy: -0.191 local terms energy: -175.484435 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -53.159 flat angles C4'-P-C4' energy: -42.785 flat angles P-C4'-P energy: -33.268 tors. eta vs tors. theta energy: -7.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -985.591694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.591694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.591694 (E_RNA) where: Base-Base interactions energy: -688.144 where: short stacking energy: -315.500 Base-Backbone interact. energy: -2.950 local terms energy: -294.497190 where: bonds (distance) C4'-P energy: -51.228 bonds (distance) P-C4' energy: -59.497 flat angles C4'-P-C4' energy: -58.984 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -89.490 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: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -926.619529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.619529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.619529 (E_RNA) where: Base-Base interactions energy: -637.429 where: short stacking energy: -291.453 Base-Backbone interact. energy: -1.855 local terms energy: -287.335367 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -56.631 flat angles C4'-P-C4' energy: -61.632 flat angles P-C4'-P energy: -37.456 tors. eta vs tors. theta energy: -85.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -894.114200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.114200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.114200 (E_RNA) where: Base-Base interactions energy: -647.238 where: short stacking energy: -271.197 Base-Backbone interact. energy: -1.163 local terms energy: -245.713696 where: bonds (distance) C4'-P energy: -47.274 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -66.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -868.611538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.611538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.611538 (E_RNA) where: Base-Base interactions energy: -593.641 where: short stacking energy: -256.993 Base-Backbone interact. energy: -1.990 local terms energy: -272.980667 where: bonds (distance) C4'-P energy: -52.070 bonds (distance) P-C4' energy: -52.497 flat angles C4'-P-C4' energy: -60.047 flat angles P-C4'-P energy: -40.048 tors. eta vs tors. theta energy: -68.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -774.552507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.552507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.552507 (E_RNA) where: Base-Base interactions energy: -540.575 where: short stacking energy: -222.705 Base-Backbone interact. energy: 1.029 local terms energy: -235.006115 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -51.930 flat angles P-C4'-P energy: -37.085 tors. eta vs tors. theta energy: -53.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -769.539597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.539597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.539597 (E_RNA) where: Base-Base interactions energy: -531.768 where: short stacking energy: -233.997 Base-Backbone interact. energy: -1.341 local terms energy: -236.430659 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -48.440 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -60.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -684.112784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.112784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.112784 (E_RNA) where: Base-Base interactions energy: -459.267 where: short stacking energy: -195.166 Base-Backbone interact. energy: -2.023 local terms energy: -222.823001 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -50.167 flat angles P-C4'-P energy: -39.460 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -625.040730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.040730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.040730 (E_RNA) where: Base-Base interactions energy: -411.714 where: short stacking energy: -177.317 Base-Backbone interact. energy: -1.391 local terms energy: -211.935437 where: bonds (distance) C4'-P energy: -43.863 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -57.443 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -42.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -513.270898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.270898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.270898 (E_RNA) where: Base-Base interactions energy: -326.218 where: short stacking energy: -155.079 Base-Backbone interact. energy: -1.356 local terms energy: -185.697001 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -44.215 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -22.391 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: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -360.334762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.334762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.334762 (E_RNA) where: Base-Base interactions energy: -180.427 where: short stacking energy: -92.217 Base-Backbone interact. energy: -2.394 local terms energy: -177.514081 where: bonds (distance) C4'-P energy: -47.706 bonds (distance) P-C4' energy: -48.810 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -14.143 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: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -986.430901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.430901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.430901 (E_RNA) where: Base-Base interactions energy: -693.052 where: short stacking energy: -316.930 Base-Backbone interact. energy: -1.139 local terms energy: -292.240160 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -56.364 flat angles C4'-P-C4' energy: -60.115 flat angles P-C4'-P energy: -40.211 tors. eta vs tors. theta energy: -91.832 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: 216 Temperature: 0.950000 Total energy: -947.415353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.415353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.415353 (E_RNA) where: Base-Base interactions energy: -650.038 where: short stacking energy: -289.479 Base-Backbone interact. energy: -0.750 local terms energy: -296.626949 where: bonds (distance) C4'-P energy: -50.815 bonds (distance) P-C4' energy: -53.077 flat angles C4'-P-C4' energy: -65.948 flat angles P-C4'-P energy: -42.208 tors. eta vs tors. theta energy: -84.579 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: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -875.567910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.567910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.567910 (E_RNA) where: Base-Base interactions energy: -616.793 where: short stacking energy: -258.038 Base-Backbone interact. energy: -2.206 local terms energy: -256.568395 where: bonds (distance) C4'-P energy: -47.153 bonds (distance) P-C4' energy: -52.193 flat angles C4'-P-C4' energy: -52.354 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -72.310 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: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -856.131411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.131411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.131411 (E_RNA) where: Base-Base interactions energy: -602.908 where: short stacking energy: -256.426 Base-Backbone interact. energy: 0.350 local terms energy: -253.572978 where: bonds (distance) C4'-P energy: -48.780 bonds (distance) P-C4' energy: -49.167 flat angles C4'-P-C4' energy: -50.261 flat angles P-C4'-P energy: -41.256 tors. eta vs tors. theta energy: -64.110 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: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -812.110176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.110176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.110176 (E_RNA) where: Base-Base interactions energy: -547.228 where: short stacking energy: -241.968 Base-Backbone interact. energy: -0.328 local terms energy: -264.554864 where: bonds (distance) C4'-P energy: -58.438 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -56.685 flat angles P-C4'-P energy: -41.731 tors. eta vs tors. theta energy: -59.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -764.029933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.029933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.029933 (E_RNA) where: Base-Base interactions energy: -509.344 where: short stacking energy: -223.955 Base-Backbone interact. energy: 0.635 local terms energy: -255.321076 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -56.600 flat angles C4'-P-C4' energy: -55.587 flat angles P-C4'-P energy: -41.247 tors. eta vs tors. theta energy: -54.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -677.088081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.088081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.088081 (E_RNA) where: Base-Base interactions energy: -469.001 where: short stacking energy: -196.182 Base-Backbone interact. energy: -1.014 local terms energy: -207.072546 where: bonds (distance) C4'-P energy: -51.707 bonds (distance) P-C4' energy: -49.223 flat angles C4'-P-C4' energy: -49.258 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -43.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -611.237168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.237168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.237168 (E_RNA) where: Base-Base interactions energy: -407.010 where: short stacking energy: -175.790 Base-Backbone interact. energy: 0.244 local terms energy: -204.470829 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -46.851 flat angles C4'-P-C4' energy: -55.040 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -470.835268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.835268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.835268 (E_RNA) where: Base-Base interactions energy: -292.637 where: short stacking energy: -137.630 Base-Backbone interact. energy: -1.125 local terms energy: -177.072879 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -46.234 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -23.588 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: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -385.589250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.589250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.589250 (E_RNA) where: Base-Base interactions energy: -208.756 where: short stacking energy: -111.703 Base-Backbone interact. energy: 1.767 local terms energy: -178.600046 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -51.764 flat angles C4'-P-C4' energy: -42.792 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -15.037 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: 217 Temperature: 0.900000 Total energy: -991.863915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.863915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.863915 (E_RNA) where: Base-Base interactions energy: -685.130 where: short stacking energy: -302.397 Base-Backbone interact. energy: -2.560 local terms energy: -304.174124 where: bonds (distance) C4'-P energy: -51.143 bonds (distance) P-C4' energy: -55.310 flat angles C4'-P-C4' energy: -64.513 flat angles P-C4'-P energy: -42.867 tors. eta vs tors. theta energy: -90.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -938.362188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.362188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.362188 (E_RNA) where: Base-Base interactions energy: -648.458 where: short stacking energy: -297.215 Base-Backbone interact. energy: -2.697 local terms energy: -287.207504 where: bonds (distance) C4'-P energy: -46.113 bonds (distance) P-C4' energy: -57.634 flat angles C4'-P-C4' energy: -56.362 flat angles P-C4'-P energy: -40.885 tors. eta vs tors. theta energy: -86.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -904.807439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.807439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.807439 (E_RNA) where: Base-Base interactions energy: -623.543 where: short stacking energy: -278.329 Base-Backbone interact. energy: -1.996 local terms energy: -279.268516 where: bonds (distance) C4'-P energy: -53.987 bonds (distance) P-C4' energy: -55.655 flat angles C4'-P-C4' energy: -54.944 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -79.412 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: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -846.356256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.356256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.356256 (E_RNA) where: Base-Base interactions energy: -587.232 where: short stacking energy: -233.939 Base-Backbone interact. energy: -0.402 local terms energy: -258.722542 where: bonds (distance) C4'-P energy: -55.285 bonds (distance) P-C4' energy: -53.134 flat angles C4'-P-C4' energy: -57.384 flat angles P-C4'-P energy: -35.941 tors. eta vs tors. theta energy: -56.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -801.806470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.806470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.806470 (E_RNA) where: Base-Base interactions energy: -563.539 where: short stacking energy: -236.446 Base-Backbone interact. energy: -0.952 local terms energy: -237.315293 where: bonds (distance) C4'-P energy: -49.586 bonds (distance) P-C4' energy: -50.503 flat angles C4'-P-C4' energy: -46.462 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -64.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -764.133838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.133838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.133838 (E_RNA) where: Base-Base interactions energy: -530.007 where: short stacking energy: -226.989 Base-Backbone interact. energy: 0.172 local terms energy: -234.299365 where: bonds (distance) C4'-P energy: -46.384 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -61.485 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: 217 Temperature: 1.200000 Total energy: -658.666457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.666457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.666457 (E_RNA) where: Base-Base interactions energy: -444.766 where: short stacking energy: -190.369 Base-Backbone interact. energy: 1.285 local terms energy: -215.185848 where: bonds (distance) C4'-P energy: -43.038 bonds (distance) P-C4' energy: -53.962 flat angles C4'-P-C4' energy: -48.492 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -631.187886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.187886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.187886 (E_RNA) where: Base-Base interactions energy: -427.853 where: short stacking energy: -185.606 Base-Backbone interact. energy: 0.825 local terms energy: -204.160216 where: bonds (distance) C4'-P energy: -48.850 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -48.690 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -40.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -445.336822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.336822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.336822 (E_RNA) where: Base-Base interactions energy: -261.094 where: short stacking energy: -127.789 Base-Backbone interact. energy: -0.739 local terms energy: -183.503815 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -51.017 flat angles C4'-P-C4' energy: -39.328 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -22.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -327.400613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.400613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.400613 (E_RNA) where: Base-Base interactions energy: -179.997 where: short stacking energy: -111.483 Base-Backbone interact. energy: -1.242 local terms energy: -146.161548 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -8.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -990.691041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.691041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.691041 (E_RNA) where: Base-Base interactions energy: -667.590 where: short stacking energy: -305.760 Base-Backbone interact. energy: -2.528 local terms energy: -320.573049 where: bonds (distance) C4'-P energy: -55.104 bonds (distance) P-C4' energy: -53.356 flat angles C4'-P-C4' energy: -66.098 flat angles P-C4'-P energy: -52.391 tors. eta vs tors. theta energy: -93.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -927.711176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.711176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.711176 (E_RNA) where: Base-Base interactions energy: -643.967 where: short stacking energy: -284.113 Base-Backbone interact. energy: -1.078 local terms energy: -282.666449 where: bonds (distance) C4'-P energy: -53.597 bonds (distance) P-C4' energy: -58.795 flat angles C4'-P-C4' energy: -52.779 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -86.171 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: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -898.208369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.208369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.208369 (E_RNA) where: Base-Base interactions energy: -625.725 where: short stacking energy: -266.711 Base-Backbone interact. energy: -2.122 local terms energy: -270.361930 where: bonds (distance) C4'-P energy: -54.527 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -57.906 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -71.840 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: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -869.166843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.166843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.166843 (E_RNA) where: Base-Base interactions energy: -610.529 where: short stacking energy: -260.373 Base-Backbone interact. energy: -0.912 local terms energy: -257.726566 where: bonds (distance) C4'-P energy: -51.598 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -55.427 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -66.567 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: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -806.122627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.122627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.122627 (E_RNA) where: Base-Base interactions energy: -554.526 where: short stacking energy: -254.910 Base-Backbone interact. energy: -0.977 local terms energy: -250.619372 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -60.972 flat angles P-C4'-P energy: -35.160 tors. eta vs tors. theta energy: -69.467 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: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -757.236100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.236100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.236100 (E_RNA) where: Base-Base interactions energy: -518.415 where: short stacking energy: -229.768 Base-Backbone interact. energy: -1.140 local terms energy: -237.681428 where: bonds (distance) C4'-P energy: -54.659 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -59.088 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -58.153 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: 218 Temperature: 1.200000 Total energy: -692.005659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.005659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.005659 (E_RNA) where: Base-Base interactions energy: -474.928 where: short stacking energy: -197.038 Base-Backbone interact. energy: -0.641 local terms energy: -216.437368 where: bonds (distance) C4'-P energy: -40.728 bonds (distance) P-C4' energy: -50.821 flat angles C4'-P-C4' energy: -42.296 flat angles P-C4'-P energy: -36.062 tors. eta vs tors. theta energy: -46.531 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: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -606.075402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.075402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.075402 (E_RNA) where: Base-Base interactions energy: -417.658 where: short stacking energy: -181.783 Base-Backbone interact. energy: 4.799 local terms energy: -193.216301 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -48.580 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -35.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -455.137947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.137947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.137947 (E_RNA) where: Base-Base interactions energy: -302.639 where: short stacking energy: -119.728 Base-Backbone interact. energy: -1.709 local terms energy: -150.789206 where: bonds (distance) C4'-P energy: -49.412 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -2.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -310.383165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.383165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.383165 (E_RNA) where: Base-Base interactions energy: -167.266 where: short stacking energy: -101.351 Base-Backbone interact. energy: -0.600 local terms energy: -142.517608 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -36.635 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -3.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -973.921622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.921622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.921622 (E_RNA) where: Base-Base interactions energy: -681.037 where: short stacking energy: -293.636 Base-Backbone interact. energy: -2.646 local terms energy: -290.238709 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -61.386 flat angles C4'-P-C4' energy: -59.878 flat angles P-C4'-P energy: -47.858 tors. eta vs tors. theta energy: -81.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -916.695752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.695752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.695752 (E_RNA) where: Base-Base interactions energy: -632.311 where: short stacking energy: -271.893 Base-Backbone interact. energy: -3.165 local terms energy: -281.219859 where: bonds (distance) C4'-P energy: -54.967 bonds (distance) P-C4' energy: -59.658 flat angles C4'-P-C4' energy: -52.215 flat angles P-C4'-P energy: -41.402 tors. eta vs tors. theta energy: -72.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -897.855940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.855940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.855940 (E_RNA) where: Base-Base interactions energy: -617.943 where: short stacking energy: -279.433 Base-Backbone interact. energy: -0.828 local terms energy: -279.085668 where: bonds (distance) C4'-P energy: -51.519 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -58.240 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -84.044 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: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -868.536987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.536987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.536987 (E_RNA) where: Base-Base interactions energy: -612.284 where: short stacking energy: -242.393 Base-Backbone interact. energy: -0.755 local terms energy: -255.498326 where: bonds (distance) C4'-P energy: -50.894 bonds (distance) P-C4' energy: -53.825 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -72.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -815.350195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.350195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.350195 (E_RNA) where: Base-Base interactions energy: -550.128 where: short stacking energy: -250.605 Base-Backbone interact. energy: -1.206 local terms energy: -264.016120 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -47.779 flat angles C4'-P-C4' energy: -57.317 flat angles P-C4'-P energy: -40.620 tors. eta vs tors. theta energy: -74.314 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: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -779.240904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.240904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.240904 (E_RNA) where: Base-Base interactions energy: -522.644 where: short stacking energy: -230.395 Base-Backbone interact. energy: -1.656 local terms energy: -254.940673 where: bonds (distance) C4'-P energy: -44.621 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -55.524 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -65.756 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: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -724.979738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.979738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.979738 (E_RNA) where: Base-Base interactions energy: -503.033 where: short stacking energy: -206.947 Base-Backbone interact. energy: -0.976 local terms energy: -220.970147 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -46.939 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -60.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -591.577260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.577260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.577260 (E_RNA) where: Base-Base interactions energy: -404.680 where: short stacking energy: -170.100 Base-Backbone interact. energy: 0.475 local terms energy: -187.372344 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -52.269 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -24.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -446.655762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.655762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.655762 (E_RNA) where: Base-Base interactions energy: -274.893 where: short stacking energy: -142.164 Base-Backbone interact. energy: -0.385 local terms energy: -171.377339 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -50.037 flat angles C4'-P-C4' energy: -54.202 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -20.785 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: 219 Temperature: 1.350000 Total energy: -302.841607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.841607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.841607 (E_RNA) where: Base-Base interactions energy: -151.050 where: short stacking energy: -100.121 Base-Backbone interact. energy: 0.497 local terms energy: -152.288841 where: bonds (distance) C4'-P energy: -48.470 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -39.128 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -1.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -983.806756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.806756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.806756 (E_RNA) where: Base-Base interactions energy: -676.743 where: short stacking energy: -304.505 Base-Backbone interact. energy: -1.380 local terms energy: -305.683525 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -54.362 flat angles C4'-P-C4' energy: -67.158 flat angles P-C4'-P energy: -47.591 tors. eta vs tors. theta energy: -88.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -930.543922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.543922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.543922 (E_RNA) where: Base-Base interactions energy: -638.773 where: short stacking energy: -287.529 Base-Backbone interact. energy: -2.776 local terms energy: -288.994590 where: bonds (distance) C4'-P energy: -49.786 bonds (distance) P-C4' energy: -56.089 flat angles C4'-P-C4' energy: -58.003 flat angles P-C4'-P energy: -36.996 tors. eta vs tors. theta energy: -88.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -898.131126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.131126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.131126 (E_RNA) where: Base-Base interactions energy: -633.725 where: short stacking energy: -250.084 Base-Backbone interact. energy: 1.710 local terms energy: -266.115653 where: bonds (distance) C4'-P energy: -60.615 bonds (distance) P-C4' energy: -57.521 flat angles C4'-P-C4' energy: -54.750 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -63.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -841.635537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.635537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.635537 (E_RNA) where: Base-Base interactions energy: -564.331 where: short stacking energy: -258.467 Base-Backbone interact. energy: -0.433 local terms energy: -276.872015 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -51.727 flat angles C4'-P-C4' energy: -58.480 flat angles P-C4'-P energy: -41.428 tors. eta vs tors. theta energy: -78.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -788.670833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.670833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.670833 (E_RNA) where: Base-Base interactions energy: -522.958 where: short stacking energy: -233.518 Base-Backbone interact. energy: -0.642 local terms energy: -265.070731 where: bonds (distance) C4'-P energy: -51.991 bonds (distance) P-C4' energy: -52.005 flat angles C4'-P-C4' energy: -54.118 flat angles P-C4'-P energy: -42.684 tors. eta vs tors. theta energy: -64.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -719.867636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.867636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.867636 (E_RNA) where: Base-Base interactions energy: -503.215 where: short stacking energy: -228.647 Base-Backbone interact. energy: -2.648 local terms energy: -214.004740 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -50.285 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -53.297 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: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -744.303402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.303402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.303402 (E_RNA) where: Base-Base interactions energy: -484.137 where: short stacking energy: -216.762 Base-Backbone interact. energy: -2.948 local terms energy: -257.217983 where: bonds (distance) C4'-P energy: -52.515 bonds (distance) P-C4' energy: -53.876 flat angles C4'-P-C4' energy: -54.474 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -69.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -537.935773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.935773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.935773 (E_RNA) where: Base-Base interactions energy: -342.102 where: short stacking energy: -139.922 Base-Backbone interact. energy: -0.358 local terms energy: -195.475420 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -39.622 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: 9, replica: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -420.774176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.774176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.774176 (E_RNA) where: Base-Base interactions energy: -259.096 where: short stacking energy: -118.092 Base-Backbone interact. energy: -0.638 local terms energy: -161.040260 where: bonds (distance) C4'-P energy: -55.855 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -15.265 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: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -334.359921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.359921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.359921 (E_RNA) where: Base-Base interactions energy: -181.368 where: short stacking energy: -104.024 Base-Backbone interact. energy: 3.418 local terms energy: -156.409304 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -3.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -985.229487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.229487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.229487 (E_RNA) where: Base-Base interactions energy: -693.574 where: short stacking energy: -309.984 Base-Backbone interact. energy: 1.756 local terms energy: -293.410554 where: bonds (distance) C4'-P energy: -39.320 bonds (distance) P-C4' energy: -56.992 flat angles C4'-P-C4' energy: -61.559 flat angles P-C4'-P energy: -49.453 tors. eta vs tors. theta energy: -86.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -927.170072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.170072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.170072 (E_RNA) where: Base-Base interactions energy: -641.320 where: short stacking energy: -261.783 Base-Backbone interact. energy: -2.085 local terms energy: -283.764535 where: bonds (distance) C4'-P energy: -51.442 bonds (distance) P-C4' energy: -56.857 flat angles C4'-P-C4' energy: -59.137 flat angles P-C4'-P energy: -39.142 tors. eta vs tors. theta energy: -77.187 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: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -892.694262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.694262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.694262 (E_RNA) where: Base-Base interactions energy: -639.124 where: short stacking energy: -257.214 Base-Backbone interact. energy: -1.602 local terms energy: -251.969064 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -51.558 flat angles C4'-P-C4' energy: -58.999 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -68.448 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: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -858.080033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.080033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.080033 (E_RNA) where: Base-Base interactions energy: -573.495 where: short stacking energy: -264.312 Base-Backbone interact. energy: -1.744 local terms energy: -282.841796 where: bonds (distance) C4'-P energy: -55.021 bonds (distance) P-C4' energy: -56.616 flat angles C4'-P-C4' energy: -59.191 flat angles P-C4'-P energy: -39.351 tors. eta vs tors. theta energy: -72.664 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: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -776.309277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.309277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.309277 (E_RNA) where: Base-Base interactions energy: -532.819 where: short stacking energy: -226.928 Base-Backbone interact. energy: -0.580 local terms energy: -242.910249 where: bonds (distance) C4'-P energy: -50.628 bonds (distance) P-C4' energy: -45.982 flat angles C4'-P-C4' energy: -56.547 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -61.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -765.357432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.357432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.357432 (E_RNA) where: Base-Base interactions energy: -521.985 where: short stacking energy: -223.367 Base-Backbone interact. energy: -3.994 local terms energy: -239.377817 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -56.742 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -62.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -697.664872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.664872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.664872 (E_RNA) where: Base-Base interactions energy: -464.585 where: short stacking energy: -199.674 Base-Backbone interact. energy: -0.366 local terms energy: -232.713331 where: bonds (distance) C4'-P energy: -46.065 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -47.763 flat angles P-C4'-P energy: -40.705 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -577.217297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.217297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.217297 (E_RNA) where: Base-Base interactions energy: -388.152 where: short stacking energy: -186.007 Base-Backbone interact. energy: 1.121 local terms energy: -190.186001 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -46.304 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -457.102596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.102596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.102596 (E_RNA) where: Base-Base interactions energy: -269.701 where: short stacking energy: -139.306 Base-Backbone interact. energy: 0.083 local terms energy: -187.484990 where: bonds (distance) C4'-P energy: -44.179 bonds (distance) P-C4' energy: -55.579 flat angles C4'-P-C4' energy: -45.505 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -15.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -345.184532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.184532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.184532 (E_RNA) where: Base-Base interactions energy: -179.863 where: short stacking energy: -103.962 Base-Backbone interact. energy: -0.572 local terms energy: -164.749372 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -51.490 flat angles C4'-P-C4' energy: -42.428 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -14.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -983.860288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.860288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.860288 (E_RNA) where: Base-Base interactions energy: -684.557 where: short stacking energy: -297.278 Base-Backbone interact. energy: -1.958 local terms energy: -297.345653 where: bonds (distance) C4'-P energy: -49.939 bonds (distance) P-C4' energy: -55.907 flat angles C4'-P-C4' energy: -63.480 flat angles P-C4'-P energy: -41.319 tors. eta vs tors. theta energy: -86.701 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: 2, replica: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -938.613806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.613806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.613806 (E_RNA) where: Base-Base interactions energy: -653.719 where: short stacking energy: -281.790 Base-Backbone interact. energy: -1.258 local terms energy: -283.636126 where: bonds (distance) C4'-P energy: -53.128 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -58.183 flat angles P-C4'-P energy: -40.189 tors. eta vs tors. theta energy: -84.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -900.904687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.904687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.904687 (E_RNA) where: Base-Base interactions energy: -643.255 where: short stacking energy: -252.152 Base-Backbone interact. energy: -1.324 local terms energy: -256.325784 where: bonds (distance) C4'-P energy: -51.761 bonds (distance) P-C4' energy: -46.676 flat angles C4'-P-C4' energy: -50.891 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -73.170 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: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -846.229660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.229660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.229660 (E_RNA) where: Base-Base interactions energy: -579.611 where: short stacking energy: -275.406 Base-Backbone interact. energy: -0.407 local terms energy: -266.211573 where: bonds (distance) C4'-P energy: -49.642 bonds (distance) P-C4' energy: -48.501 flat angles C4'-P-C4' energy: -61.337 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -71.714 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: 222 Temperature: 1.100000 Total energy: -773.839247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.839247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.839247 (E_RNA) where: Base-Base interactions energy: -528.100 where: short stacking energy: -224.687 Base-Backbone interact. energy: -0.945 local terms energy: -244.793809 where: bonds (distance) C4'-P energy: -38.082 bonds (distance) P-C4' energy: -56.865 flat angles C4'-P-C4' energy: -56.629 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -62.053 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: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -784.077586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.077586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.077586 (E_RNA) where: Base-Base interactions energy: -536.811 where: short stacking energy: -249.977 Base-Backbone interact. energy: -0.819 local terms energy: -246.447405 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -52.408 flat angles P-C4'-P energy: -34.292 tors. eta vs tors. theta energy: -65.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -719.117889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.117889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.117889 (E_RNA) where: Base-Base interactions energy: -505.562 where: short stacking energy: -222.696 Base-Backbone interact. energy: -0.275 local terms energy: -213.281346 where: bonds (distance) C4'-P energy: -51.983 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -45.431 flat angles P-C4'-P energy: -37.187 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -569.255050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.255050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.255050 (E_RNA) where: Base-Base interactions energy: -382.130 where: short stacking energy: -163.819 Base-Backbone interact. energy: -1.605 local terms energy: -185.520814 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -31.568 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: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -467.096826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.096826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.096826 (E_RNA) where: Base-Base interactions energy: -298.355 where: short stacking energy: -149.881 Base-Backbone interact. energy: -0.954 local terms energy: -167.787937 where: bonds (distance) C4'-P energy: -45.541 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -41.908 flat angles P-C4'-P energy: -13.370 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: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -302.641503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.641503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.641503 (E_RNA) where: Base-Base interactions energy: -155.752 where: short stacking energy: -88.699 Base-Backbone interact. energy: -0.824 local terms energy: -146.065696 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -10.005 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: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -984.532044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.532044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.532044 (E_RNA) where: Base-Base interactions energy: -681.545 where: short stacking energy: -309.305 Base-Backbone interact. energy: -1.752 local terms energy: -301.234839 where: bonds (distance) C4'-P energy: -59.175 bonds (distance) P-C4' energy: -56.168 flat angles C4'-P-C4' energy: -55.476 flat angles P-C4'-P energy: -39.661 tors. eta vs tors. theta energy: -90.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -950.977578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.977578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.977578 (E_RNA) where: Base-Base interactions energy: -680.291 where: short stacking energy: -260.921 Base-Backbone interact. energy: -0.162 local terms energy: -270.525118 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -49.148 flat angles C4'-P-C4' energy: -58.612 flat angles P-C4'-P energy: -40.697 tors. eta vs tors. theta energy: -80.918 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: 223 Temperature: 1.000000 Total energy: -897.914940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.914940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.914940 (E_RNA) where: Base-Base interactions energy: -632.589 where: short stacking energy: -264.347 Base-Backbone interact. energy: -1.031 local terms energy: -264.294866 where: bonds (distance) C4'-P energy: -47.878 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -70.086 flat angles P-C4'-P energy: -42.985 tors. eta vs tors. theta energy: -67.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -855.266441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.266441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.266441 (E_RNA) where: Base-Base interactions energy: -579.967 where: short stacking energy: -272.358 Base-Backbone interact. energy: -0.528 local terms energy: -274.771722 where: bonds (distance) C4'-P energy: -46.716 bonds (distance) P-C4' energy: -56.024 flat angles C4'-P-C4' energy: -52.863 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -82.477 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: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -799.183438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.183438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.183438 (E_RNA) where: Base-Base interactions energy: -546.151 where: short stacking energy: -244.225 Base-Backbone interact. energy: -1.303 local terms energy: -251.729432 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -53.621 flat angles C4'-P-C4' energy: -52.189 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -71.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -801.280604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.280604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.280604 (E_RNA) where: Base-Base interactions energy: -564.891 where: short stacking energy: -241.068 Base-Backbone interact. energy: -1.039 local terms energy: -235.350596 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -47.869 flat angles C4'-P-C4' energy: -49.448 flat angles P-C4'-P energy: -34.706 tors. eta vs tors. theta energy: -55.852 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: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -683.126131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.126131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.126131 (E_RNA) where: Base-Base interactions energy: -458.469 where: short stacking energy: -204.478 Base-Backbone interact. energy: -1.238 local terms energy: -223.419675 where: bonds (distance) C4'-P energy: -38.105 bonds (distance) P-C4' energy: -47.435 flat angles C4'-P-C4' energy: -52.236 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -564.552007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.552007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.552007 (E_RNA) where: Base-Base interactions energy: -380.624 where: short stacking energy: -162.462 Base-Backbone interact. energy: -0.596 local terms energy: -183.331774 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -39.143 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -475.487788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.487788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.487788 (E_RNA) where: Base-Base interactions energy: -292.685 where: short stacking energy: -158.205 Base-Backbone interact. energy: 0.431 local terms energy: -183.234208 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -52.784 flat angles C4'-P-C4' energy: -41.895 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -19.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -326.796575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.796575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.796575 (E_RNA) where: Base-Base interactions energy: -164.490 where: short stacking energy: -98.287 Base-Backbone interact. energy: -0.414 local terms energy: -161.892803 where: bonds (distance) C4'-P energy: -49.047 bonds (distance) P-C4' energy: -49.975 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -6.645 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: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -981.771256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.771256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.771256 (E_RNA) where: Base-Base interactions energy: -675.189 where: short stacking energy: -295.435 Base-Backbone interact. energy: 0.861 local terms energy: -307.443358 where: bonds (distance) C4'-P energy: -54.899 bonds (distance) P-C4' energy: -63.124 flat angles C4'-P-C4' energy: -59.707 flat angles P-C4'-P energy: -44.090 tors. eta vs tors. theta energy: -85.624 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: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -933.357578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.357578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.357578 (E_RNA) where: Base-Base interactions energy: -648.797 where: short stacking energy: -257.007 Base-Backbone interact. energy: -2.299 local terms energy: -282.261194 where: bonds (distance) C4'-P energy: -52.616 bonds (distance) P-C4' energy: -60.593 flat angles C4'-P-C4' energy: -47.617 flat angles P-C4'-P energy: -41.551 tors. eta vs tors. theta energy: -79.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -900.263467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.263467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.263467 (E_RNA) where: Base-Base interactions energy: -639.187 where: short stacking energy: -251.742 Base-Backbone interact. energy: -2.576 local terms energy: -258.501107 where: bonds (distance) C4'-P energy: -49.402 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -64.076 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -62.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -862.628759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.628759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.628759 (E_RNA) where: Base-Base interactions energy: -580.036 where: short stacking energy: -277.536 Base-Backbone interact. energy: -0.303 local terms energy: -282.289747 where: bonds (distance) C4'-P energy: -46.192 bonds (distance) P-C4' energy: -52.638 flat angles C4'-P-C4' energy: -61.200 flat angles P-C4'-P energy: -39.665 tors. eta vs tors. theta energy: -82.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -784.650035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.650035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.650035 (E_RNA) where: Base-Base interactions energy: -523.233 where: short stacking energy: -228.219 Base-Backbone interact. energy: -0.569 local terms energy: -260.848269 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -49.433 flat angles C4'-P-C4' energy: -57.301 flat angles P-C4'-P energy: -41.898 tors. eta vs tors. theta energy: -67.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -777.243606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.243606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.243606 (E_RNA) where: Base-Base interactions energy: -554.413 where: short stacking energy: -240.229 Base-Backbone interact. energy: 1.614 local terms energy: -224.445405 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -55.021 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -66.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -670.210141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.210141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.210141 (E_RNA) where: Base-Base interactions energy: -466.287 where: short stacking energy: -197.513 Base-Backbone interact. energy: 1.843 local terms energy: -205.765667 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -43.568 flat angles P-C4'-P energy: -36.478 tors. eta vs tors. theta energy: -41.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -638.090577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.090577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.090577 (E_RNA) where: Base-Base interactions energy: -423.546 where: short stacking energy: -180.006 Base-Backbone interact. energy: 2.142 local terms energy: -216.687116 where: bonds (distance) C4'-P energy: -50.230 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -49.075 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -492.984844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.984844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.984844 (E_RNA) where: Base-Base interactions energy: -310.550 where: short stacking energy: -160.560 Base-Backbone interact. energy: -1.433 local terms energy: -181.002012 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -49.141 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -30.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -320.833631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.833631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.833631 (E_RNA) where: Base-Base interactions energy: -169.423 where: short stacking energy: -106.781 Base-Backbone interact. energy: 4.297 local terms energy: -155.707596 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -40.367 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -15.499 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: 225 Temperature: 0.900000 Total energy: -986.033764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.033764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.033764 (E_RNA) where: Base-Base interactions energy: -671.821 where: short stacking energy: -288.418 Base-Backbone interact. energy: -0.735 local terms energy: -313.477539 where: bonds (distance) C4'-P energy: -61.048 bonds (distance) P-C4' energy: -55.673 flat angles C4'-P-C4' energy: -65.636 flat angles P-C4'-P energy: -43.608 tors. eta vs tors. theta energy: -87.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -934.677589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.677589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.677589 (E_RNA) where: Base-Base interactions energy: -637.888 where: short stacking energy: -268.391 Base-Backbone interact. energy: -2.254 local terms energy: -294.535344 where: bonds (distance) C4'-P energy: -37.441 bonds (distance) P-C4' energy: -61.225 flat angles C4'-P-C4' energy: -64.836 flat angles P-C4'-P energy: -43.701 tors. eta vs tors. theta energy: -87.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -871.867695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.867695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.867695 (E_RNA) where: Base-Base interactions energy: -609.417 where: short stacking energy: -249.705 Base-Backbone interact. energy: -3.084 local terms energy: -259.367466 where: bonds (distance) C4'-P energy: -48.108 bonds (distance) P-C4' energy: -53.387 flat angles C4'-P-C4' energy: -51.255 flat angles P-C4'-P energy: -40.833 tors. eta vs tors. theta energy: -65.785 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: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -865.929827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.929827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.929827 (E_RNA) where: Base-Base interactions energy: -582.351 where: short stacking energy: -271.218 Base-Backbone interact. energy: -0.617 local terms energy: -282.962210 where: bonds (distance) C4'-P energy: -48.495 bonds (distance) P-C4' energy: -52.759 flat angles C4'-P-C4' energy: -57.947 flat angles P-C4'-P energy: -40.624 tors. eta vs tors. theta energy: -83.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -798.435258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.435258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.435258 (E_RNA) where: Base-Base interactions energy: -535.879 where: short stacking energy: -231.390 Base-Backbone interact. energy: -2.154 local terms energy: -260.401504 where: bonds (distance) C4'-P energy: -48.992 bonds (distance) P-C4' energy: -46.828 flat angles C4'-P-C4' energy: -60.994 flat angles P-C4'-P energy: -39.158 tors. eta vs tors. theta energy: -64.430 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: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -818.783387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.783387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.783387 (E_RNA) where: Base-Base interactions energy: -557.871 where: short stacking energy: -258.019 Base-Backbone interact. energy: -0.366 local terms energy: -260.546254 where: bonds (distance) C4'-P energy: -57.063 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -52.906 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -74.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -662.306939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.306939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.306939 (E_RNA) where: Base-Base interactions energy: -448.932 where: short stacking energy: -189.941 Base-Backbone interact. energy: 4.500 local terms energy: -217.874313 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -47.408 flat angles C4'-P-C4' energy: -41.443 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -615.879388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.879388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.879388 (E_RNA) where: Base-Base interactions energy: -394.370 where: short stacking energy: -185.183 Base-Backbone interact. energy: -1.259 local terms energy: -220.250766 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -50.221 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -39.867 tors. eta vs tors. theta energy: -41.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -474.675292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.675292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.675292 (E_RNA) where: Base-Base interactions energy: -275.421 where: short stacking energy: -136.269 Base-Backbone interact. energy: 0.345 local terms energy: -199.600076 where: bonds (distance) C4'-P energy: -61.419 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -49.378 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -14.400 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: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -342.745070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.745070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.745070 (E_RNA) where: Base-Base interactions energy: -186.330 where: short stacking energy: -106.707 Base-Backbone interact. energy: -1.378 local terms energy: -155.037040 where: bonds (distance) C4'-P energy: -48.601 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -6.069 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: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -991.008524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.008524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.008524 (E_RNA) where: Base-Base interactions energy: -676.815 where: short stacking energy: -303.402 Base-Backbone interact. energy: -1.962 local terms energy: -312.231529 where: bonds (distance) C4'-P energy: -49.562 bonds (distance) P-C4' energy: -59.510 flat angles C4'-P-C4' energy: -63.951 flat angles P-C4'-P energy: -48.600 tors. eta vs tors. theta energy: -90.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -943.828927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.828927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.828927 (E_RNA) where: Base-Base interactions energy: -672.541 where: short stacking energy: -257.140 Base-Backbone interact. energy: -2.604 local terms energy: -268.684261 where: bonds (distance) C4'-P energy: -50.271 bonds (distance) P-C4' energy: -52.878 flat angles C4'-P-C4' energy: -54.481 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -77.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -876.852310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.852310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.852310 (E_RNA) where: Base-Base interactions energy: -618.877 where: short stacking energy: -246.027 Base-Backbone interact. energy: -2.874 local terms energy: -255.101003 where: bonds (distance) C4'-P energy: -50.839 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -59.929 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -66.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -842.241019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.241019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.241019 (E_RNA) where: Base-Base interactions energy: -560.828 where: short stacking energy: -262.880 Base-Backbone interact. energy: -0.487 local terms energy: -280.925617 where: bonds (distance) C4'-P energy: -54.637 bonds (distance) P-C4' energy: -50.576 flat angles C4'-P-C4' energy: -56.904 flat angles P-C4'-P energy: -34.545 tors. eta vs tors. theta energy: -84.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -815.441605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.441605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.441605 (E_RNA) where: Base-Base interactions energy: -562.499 where: short stacking energy: -261.065 Base-Backbone interact. energy: 0.355 local terms energy: -253.297841 where: bonds (distance) C4'-P energy: -46.753 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -57.179 flat angles P-C4'-P energy: -42.818 tors. eta vs tors. theta energy: -62.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -749.843174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.843174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.843174 (E_RNA) where: Base-Base interactions energy: -523.274 where: short stacking energy: -226.656 Base-Backbone interact. energy: -1.152 local terms energy: -225.417466 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -46.294 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -66.162 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: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -708.978510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.978510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.978510 (E_RNA) where: Base-Base interactions energy: -476.105 where: short stacking energy: -200.914 Base-Backbone interact. energy: -0.773 local terms energy: -232.099531 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -51.496 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -61.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -581.212101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.212101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.212101 (E_RNA) where: Base-Base interactions energy: -392.683 where: short stacking energy: -162.306 Base-Backbone interact. energy: -1.242 local terms energy: -187.287063 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -33.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -455.025099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.025099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.025099 (E_RNA) where: Base-Base interactions energy: -281.726 where: short stacking energy: -137.761 Base-Backbone interact. energy: -1.036 local terms energy: -172.262809 where: bonds (distance) C4'-P energy: -38.945 bonds (distance) P-C4' energy: -52.220 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -23.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -354.526743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.526743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.526743 (E_RNA) where: Base-Base interactions energy: -195.140 where: short stacking energy: -90.670 Base-Backbone interact. energy: 3.086 local terms energy: -162.472592 where: bonds (distance) C4'-P energy: -50.880 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -21.770 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: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -991.743569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.743569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.743569 (E_RNA) where: Base-Base interactions energy: -689.907 where: short stacking energy: -307.412 Base-Backbone interact. energy: 0.076 local terms energy: -301.911894 where: bonds (distance) C4'-P energy: -54.234 bonds (distance) P-C4' energy: -54.001 flat angles C4'-P-C4' energy: -63.774 flat angles P-C4'-P energy: -41.744 tors. eta vs tors. theta energy: -88.159 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: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -937.955960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.955960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.955960 (E_RNA) where: Base-Base interactions energy: -648.747 where: short stacking energy: -271.718 Base-Backbone interact. energy: -4.096 local terms energy: -285.113106 where: bonds (distance) C4'-P energy: -50.239 bonds (distance) P-C4' energy: -54.013 flat angles C4'-P-C4' energy: -60.335 flat angles P-C4'-P energy: -38.802 tors. eta vs tors. theta energy: -81.724 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: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -875.624454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.624454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.624454 (E_RNA) where: Base-Base interactions energy: -623.962 where: short stacking energy: -238.865 Base-Backbone interact. energy: -2.496 local terms energy: -249.166882 where: bonds (distance) C4'-P energy: -50.218 bonds (distance) P-C4' energy: -56.794 flat angles C4'-P-C4' energy: -52.285 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -59.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -853.345658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.345658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.345658 (E_RNA) where: Base-Base interactions energy: -575.386 where: short stacking energy: -266.896 Base-Backbone interact. energy: -0.615 local terms energy: -277.344899 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -52.132 flat angles C4'-P-C4' energy: -65.830 flat angles P-C4'-P energy: -40.255 tors. eta vs tors. theta energy: -75.492 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: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -813.250183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.250183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.250183 (E_RNA) where: Base-Base interactions energy: -540.297 where: short stacking energy: -259.744 Base-Backbone interact. energy: 2.409 local terms energy: -275.362417 where: bonds (distance) C4'-P energy: -51.100 bonds (distance) P-C4' energy: -56.527 flat angles C4'-P-C4' energy: -59.346 flat angles P-C4'-P energy: -38.535 tors. eta vs tors. theta energy: -69.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -733.132835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.132835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.132835 (E_RNA) where: Base-Base interactions energy: -493.053 where: short stacking energy: -206.447 Base-Backbone interact. energy: 2.319 local terms energy: -242.398871 where: bonds (distance) C4'-P energy: -55.143 bonds (distance) P-C4' energy: -54.698 flat angles C4'-P-C4' energy: -48.667 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -53.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -716.300793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.300793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.300793 (E_RNA) where: Base-Base interactions energy: -501.055 where: short stacking energy: -220.679 Base-Backbone interact. energy: -1.256 local terms energy: -213.990674 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -54.518 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: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -543.266412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.266412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.266412 (E_RNA) where: Base-Base interactions energy: -351.372 where: short stacking energy: -154.261 Base-Backbone interact. energy: 1.909 local terms energy: -193.803959 where: bonds (distance) C4'-P energy: -53.511 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -48.913 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -21.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -483.442846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.442846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.442846 (E_RNA) where: Base-Base interactions energy: -305.696 where: short stacking energy: -143.911 Base-Backbone interact. energy: -0.021 local terms energy: -177.726505 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -35.555 flat angles C4'-P-C4' energy: -50.172 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -22.852 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: 227 Temperature: 1.350000 Total energy: -388.987490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.987490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.987490 (E_RNA) where: Base-Base interactions energy: -228.416 where: short stacking energy: -99.122 Base-Backbone interact. energy: 1.121 local terms energy: -161.692856 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -47.172 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -15.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -984.432127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.432127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.432127 (E_RNA) where: Base-Base interactions energy: -675.607 where: short stacking energy: -306.002 Base-Backbone interact. energy: -0.327 local terms energy: -308.497660 where: bonds (distance) C4'-P energy: -52.416 bonds (distance) P-C4' energy: -60.400 flat angles C4'-P-C4' energy: -65.436 flat angles P-C4'-P energy: -44.109 tors. eta vs tors. theta energy: -86.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -935.470672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.470672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.470672 (E_RNA) where: Base-Base interactions energy: -643.155 where: short stacking energy: -265.625 Base-Backbone interact. energy: -1.324 local terms energy: -290.991463 where: bonds (distance) C4'-P energy: -56.109 bonds (distance) P-C4' energy: -55.361 flat angles C4'-P-C4' energy: -62.564 flat angles P-C4'-P energy: -39.376 tors. eta vs tors. theta energy: -77.581 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: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -861.784608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.784608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.784608 (E_RNA) where: Base-Base interactions energy: -600.847 where: short stacking energy: -252.401 Base-Backbone interact. energy: -0.210 local terms energy: -260.727444 where: bonds (distance) C4'-P energy: -60.316 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -58.584 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -68.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -843.722585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.722585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.722585 (E_RNA) where: Base-Base interactions energy: -564.509 where: short stacking energy: -249.839 Base-Backbone interact. energy: -1.977 local terms energy: -277.235937 where: bonds (distance) C4'-P energy: -52.464 bonds (distance) P-C4' energy: -50.279 flat angles C4'-P-C4' energy: -61.183 flat angles P-C4'-P energy: -39.263 tors. eta vs tors. theta energy: -74.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -843.749044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.749044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.749044 (E_RNA) where: Base-Base interactions energy: -577.045 where: short stacking energy: -263.503 Base-Backbone interact. energy: -1.044 local terms energy: -265.659674 where: bonds (distance) C4'-P energy: -52.155 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -60.900 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -76.064 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: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -714.090096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.090096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.090096 (E_RNA) where: Base-Base interactions energy: -475.207 where: short stacking energy: -198.877 Base-Backbone interact. energy: 1.475 local terms energy: -240.357926 where: bonds (distance) C4'-P energy: -49.026 bonds (distance) P-C4' energy: -52.485 flat angles C4'-P-C4' energy: -47.317 flat angles P-C4'-P energy: -40.060 tors. eta vs tors. theta energy: -51.470 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: 228 Temperature: 1.200000 Total energy: -746.299626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.299626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.299626 (E_RNA) where: Base-Base interactions energy: -522.160 where: short stacking energy: -239.057 Base-Backbone interact. energy: 0.370 local terms energy: -224.510276 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -49.757 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -60.378 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: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -537.554924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.554924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.554924 (E_RNA) where: Base-Base interactions energy: -350.690 where: short stacking energy: -150.007 Base-Backbone interact. energy: 0.988 local terms energy: -187.852987 where: bonds (distance) C4'-P energy: -48.644 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -25.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -468.610745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.610745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.610745 (E_RNA) where: Base-Base interactions energy: -297.167 where: short stacking energy: -151.616 Base-Backbone interact. energy: 1.594 local terms energy: -173.037667 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -38.394 flat angles C4'-P-C4' energy: -55.973 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -23.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -383.087642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.087642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.087642 (E_RNA) where: Base-Base interactions energy: -228.264 where: short stacking energy: -111.245 Base-Backbone interact. energy: -2.141 local terms energy: -152.681752 where: bonds (distance) C4'-P energy: -50.258 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -0.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -975.909634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.909634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.909634 (E_RNA) where: Base-Base interactions energy: -672.312 where: short stacking energy: -300.002 Base-Backbone interact. energy: 0.434 local terms energy: -304.031580 where: bonds (distance) C4'-P energy: -48.071 bonds (distance) P-C4' energy: -52.392 flat angles C4'-P-C4' energy: -62.421 flat angles P-C4'-P energy: -50.153 tors. eta vs tors. theta energy: -90.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -947.638247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.638247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.638247 (E_RNA) where: Base-Base interactions energy: -647.834 where: short stacking energy: -265.686 Base-Backbone interact. energy: -0.986 local terms energy: -298.818546 where: bonds (distance) C4'-P energy: -58.541 bonds (distance) P-C4' energy: -54.004 flat angles C4'-P-C4' energy: -62.675 flat angles P-C4'-P energy: -41.281 tors. eta vs tors. theta energy: -82.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -894.676050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.676050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.676050 (E_RNA) where: Base-Base interactions energy: -613.998 where: short stacking energy: -261.213 Base-Backbone interact. energy: -1.511 local terms energy: -279.166980 where: bonds (distance) C4'-P energy: -50.410 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -59.699 flat angles P-C4'-P energy: -44.103 tors. eta vs tors. theta energy: -72.764 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: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -877.604426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.604426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.604426 (E_RNA) where: Base-Base interactions energy: -597.445 where: short stacking energy: -285.037 Base-Backbone interact. energy: -0.452 local terms energy: -279.706865 where: bonds (distance) C4'-P energy: -51.322 bonds (distance) P-C4' energy: -51.915 flat angles C4'-P-C4' energy: -60.485 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -79.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -813.335525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.335525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.335525 (E_RNA) where: Base-Base interactions energy: -547.376 where: short stacking energy: -254.903 Base-Backbone interact. energy: -1.149 local terms energy: -264.810789 where: bonds (distance) C4'-P energy: -49.623 bonds (distance) P-C4' energy: -49.354 flat angles C4'-P-C4' energy: -53.799 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -73.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -727.410026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.410026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.410026 (E_RNA) where: Base-Base interactions energy: -507.814 where: short stacking energy: -195.902 Base-Backbone interact. energy: -2.135 local terms energy: -217.460800 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -42.635 flat angles C4'-P-C4' energy: -46.033 flat angles P-C4'-P energy: -35.336 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -707.116674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.116674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.116674 (E_RNA) where: Base-Base interactions energy: -479.319 where: short stacking energy: -203.359 Base-Backbone interact. energy: 0.203 local terms energy: -228.000667 where: bonds (distance) C4'-P energy: -47.209 bonds (distance) P-C4' energy: -36.834 flat angles C4'-P-C4' energy: -49.028 flat angles P-C4'-P energy: -37.527 tors. eta vs tors. theta energy: -57.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -585.408472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.408472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.408472 (E_RNA) where: Base-Base interactions energy: -366.303 where: short stacking energy: -168.154 Base-Backbone interact. energy: -0.985 local terms energy: -218.120135 where: bonds (distance) C4'-P energy: -52.517 bonds (distance) P-C4' energy: -55.729 flat angles C4'-P-C4' energy: -43.051 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -34.823 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: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -453.665887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.665887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.665887 (E_RNA) where: Base-Base interactions energy: -276.652 where: short stacking energy: -132.740 Base-Backbone interact. energy: -1.456 local terms energy: -175.558148 where: bonds (distance) C4'-P energy: -49.194 bonds (distance) P-C4' energy: -48.789 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -13.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -331.178986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.178986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.178986 (E_RNA) where: Base-Base interactions energy: -182.614 where: short stacking energy: -106.012 Base-Backbone interact. energy: -0.597 local terms energy: -147.968129 where: bonds (distance) C4'-P energy: -34.535 bonds (distance) P-C4' energy: -37.209 flat angles C4'-P-C4' energy: -39.401 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -14.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -940.771617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.771617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.771617 (E_RNA) where: Base-Base interactions energy: -654.616 where: short stacking energy: -268.861 Base-Backbone interact. energy: -1.884 local terms energy: -284.271275 where: bonds (distance) C4'-P energy: -54.575 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -60.209 flat angles P-C4'-P energy: -33.922 tors. eta vs tors. theta energy: -88.097 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: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -947.963760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.963760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.963760 (E_RNA) where: Base-Base interactions energy: -663.251 where: short stacking energy: -285.986 Base-Backbone interact. energy: 0.225 local terms energy: -284.937785 where: bonds (distance) C4'-P energy: -55.642 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -53.357 flat angles P-C4'-P energy: -43.747 tors. eta vs tors. theta energy: -83.812 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: 3, replica: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -897.827058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.827058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.827058 (E_RNA) where: Base-Base interactions energy: -626.238 where: short stacking energy: -257.303 Base-Backbone interact. energy: 0.763 local terms energy: -272.353029 where: bonds (distance) C4'-P energy: -55.137 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -62.956 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -71.139 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: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -859.117647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.117647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.117647 (E_RNA) where: Base-Base interactions energy: -588.265 where: short stacking energy: -274.727 Base-Backbone interact. energy: -0.810 local terms energy: -270.042508 where: bonds (distance) C4'-P energy: -51.834 bonds (distance) P-C4' energy: -49.321 flat angles C4'-P-C4' energy: -56.202 flat angles P-C4'-P energy: -37.624 tors. eta vs tors. theta energy: -75.062 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: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -833.692067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.692067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.692067 (E_RNA) where: Base-Base interactions energy: -563.068 where: short stacking energy: -261.401 Base-Backbone interact. energy: -2.824 local terms energy: -267.799773 where: bonds (distance) C4'-P energy: -53.451 bonds (distance) P-C4' energy: -51.862 flat angles C4'-P-C4' energy: -52.377 flat angles P-C4'-P energy: -38.936 tors. eta vs tors. theta energy: -71.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -729.368577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.368577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.368577 (E_RNA) where: Base-Base interactions energy: -506.741 where: short stacking energy: -197.788 Base-Backbone interact. energy: -1.785 local terms energy: -220.842411 where: bonds (distance) C4'-P energy: -35.930 bonds (distance) P-C4' energy: -53.807 flat angles C4'-P-C4' energy: -48.096 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -51.846 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: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -746.930605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.930605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.930605 (E_RNA) where: Base-Base interactions energy: -507.611 where: short stacking energy: -214.378 Base-Backbone interact. energy: -0.297 local terms energy: -239.022612 where: bonds (distance) C4'-P energy: -50.093 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -58.188 flat angles P-C4'-P energy: -35.883 tors. eta vs tors. theta energy: -55.723 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: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -568.252425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.252425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.252425 (E_RNA) where: Base-Base interactions energy: -363.688 where: short stacking energy: -176.906 Base-Backbone interact. energy: 1.358 local terms energy: -205.922877 where: bonds (distance) C4'-P energy: -44.330 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -48.069 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -481.303087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.303087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.303087 (E_RNA) where: Base-Base interactions energy: -299.202 where: short stacking energy: -143.087 Base-Backbone interact. energy: -0.499 local terms energy: -181.601807 where: bonds (distance) C4'-P energy: -40.514 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -52.696 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -27.320 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: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -334.080944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.080944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.080944 (E_RNA) where: Base-Base interactions energy: -168.605 where: short stacking energy: -96.172 Base-Backbone interact. energy: 0.999 local terms energy: -166.474502 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -53.476 flat angles C4'-P-C4' energy: -42.416 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: 2.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -948.619012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.619012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.619012 (E_RNA) where: Base-Base interactions energy: -658.905 where: short stacking energy: -278.267 Base-Backbone interact. energy: -1.514 local terms energy: -288.199380 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -51.293 flat angles C4'-P-C4' energy: -63.721 flat angles P-C4'-P energy: -45.786 tors. eta vs tors. theta energy: -80.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -962.523053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.523053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.523053 (E_RNA) where: Base-Base interactions energy: -678.790 where: short stacking energy: -294.727 Base-Backbone interact. energy: -0.457 local terms energy: -283.275968 where: bonds (distance) C4'-P energy: -53.263 bonds (distance) P-C4' energy: -48.336 flat angles C4'-P-C4' energy: -58.590 flat angles P-C4'-P energy: -39.327 tors. eta vs tors. theta energy: -83.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -895.231278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.231278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.231278 (E_RNA) where: Base-Base interactions energy: -641.427 where: short stacking energy: -267.244 Base-Backbone interact. energy: 0.758 local terms energy: -254.562501 where: bonds (distance) C4'-P energy: -49.776 bonds (distance) P-C4' energy: -50.240 flat angles C4'-P-C4' energy: -55.213 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -64.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -829.274553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.274553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.274553 (E_RNA) where: Base-Base interactions energy: -559.931 where: short stacking energy: -258.384 Base-Backbone interact. energy: -0.862 local terms energy: -268.481539 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -64.151 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -77.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -833.997049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.997049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.997049 (E_RNA) where: Base-Base interactions energy: -566.746 where: short stacking energy: -263.968 Base-Backbone interact. energy: -0.790 local terms energy: -266.461016 where: bonds (distance) C4'-P energy: -53.751 bonds (distance) P-C4' energy: -53.667 flat angles C4'-P-C4' energy: -51.041 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -74.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -699.807045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.807045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.807045 (E_RNA) where: Base-Base interactions energy: -470.391 where: short stacking energy: -200.578 Base-Backbone interact. energy: -1.588 local terms energy: -227.828531 where: bonds (distance) C4'-P energy: -43.113 bonds (distance) P-C4' energy: -54.749 flat angles C4'-P-C4' energy: -44.820 flat angles P-C4'-P energy: -32.461 tors. eta vs tors. theta energy: -52.685 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: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -712.066062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.066062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.066062 (E_RNA) where: Base-Base interactions energy: -496.833 where: short stacking energy: -208.138 Base-Backbone interact. energy: 0.100 local terms energy: -215.333135 where: bonds (distance) C4'-P energy: -49.059 bonds (distance) P-C4' energy: -45.345 flat angles C4'-P-C4' energy: -54.860 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -549.246115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.246115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.246115 (E_RNA) where: Base-Base interactions energy: -365.793 where: short stacking energy: -162.460 Base-Backbone interact. energy: 1.217 local terms energy: -184.669510 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -51.976 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -549.316569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.316569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.316569 (E_RNA) where: Base-Base interactions energy: -339.617 where: short stacking energy: -158.657 Base-Backbone interact. energy: 0.933 local terms energy: -210.631947 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -54.103 flat angles C4'-P-C4' energy: -55.325 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -35.615 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: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -313.598072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.598072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.598072 (E_RNA) where: Base-Base interactions energy: -176.333 where: short stacking energy: -108.086 Base-Backbone interact. energy: -1.046 local terms energy: -136.218268 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -47.936 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -3.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -971.911900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.911900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.911900 (E_RNA) where: Base-Base interactions energy: -679.185 where: short stacking energy: -293.702 Base-Backbone interact. energy: -2.030 local terms energy: -290.697285 where: bonds (distance) C4'-P energy: -57.279 bonds (distance) P-C4' energy: -51.501 flat angles C4'-P-C4' energy: -55.917 flat angles P-C4'-P energy: -42.036 tors. eta vs tors. theta energy: -83.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -930.785092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.785092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.785092 (E_RNA) where: Base-Base interactions energy: -635.679 where: short stacking energy: -257.918 Base-Backbone interact. energy: -3.529 local terms energy: -291.576185 where: bonds (distance) C4'-P energy: -50.946 bonds (distance) P-C4' energy: -58.278 flat angles C4'-P-C4' energy: -60.022 flat angles P-C4'-P energy: -43.331 tors. eta vs tors. theta energy: -79.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -860.901091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.901091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.901091 (E_RNA) where: Base-Base interactions energy: -601.348 where: short stacking energy: -273.736 Base-Backbone interact. energy: 0.045 local terms energy: -259.597756 where: bonds (distance) C4'-P energy: -44.179 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -56.827 flat angles P-C4'-P energy: -36.555 tors. eta vs tors. theta energy: -74.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -867.100545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.100545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.100545 (E_RNA) where: Base-Base interactions energy: -606.307 where: short stacking energy: -238.353 Base-Backbone interact. energy: -1.384 local terms energy: -259.408813 where: bonds (distance) C4'-P energy: -51.377 bonds (distance) P-C4' energy: -59.536 flat angles C4'-P-C4' energy: -55.976 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -60.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -833.141055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.141055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.141055 (E_RNA) where: Base-Base interactions energy: -575.158 where: short stacking energy: -252.967 Base-Backbone interact. energy: 0.330 local terms energy: -258.313290 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -51.500 flat angles P-C4'-P energy: -36.702 tors. eta vs tors. theta energy: -78.962 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: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -702.607769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.607769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.607769 (E_RNA) where: Base-Base interactions energy: -487.686 where: short stacking energy: -201.090 Base-Backbone interact. energy: -0.127 local terms energy: -214.794680 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -46.707 flat angles P-C4'-P energy: -36.407 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -730.697554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.697554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.697554 (E_RNA) where: Base-Base interactions energy: -494.430 where: short stacking energy: -214.852 Base-Backbone interact. energy: -0.014 local terms energy: -236.253032 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -55.192 flat angles P-C4'-P energy: -43.282 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -529.973301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.973301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.973301 (E_RNA) where: Base-Base interactions energy: -322.970 where: short stacking energy: -145.102 Base-Backbone interact. energy: -1.077 local terms energy: -205.925530 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -52.717 flat angles C4'-P-C4' energy: -49.083 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -31.480 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: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -536.010865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.010865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.010865 (E_RNA) where: Base-Base interactions energy: -343.789 where: short stacking energy: -153.768 Base-Backbone interact. energy: -1.869 local terms energy: -190.353510 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -57.905 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -327.420100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.420100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.420100 (E_RNA) where: Base-Base interactions energy: -172.116 where: short stacking energy: -102.978 Base-Backbone interact. energy: -1.179 local terms energy: -154.124644 where: bonds (distance) C4'-P energy: -40.371 bonds (distance) P-C4' energy: -37.348 flat angles C4'-P-C4' energy: -43.275 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -9.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -973.362204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.362204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.362204 (E_RNA) where: Base-Base interactions energy: -677.701 where: short stacking energy: -292.062 Base-Backbone interact. energy: 0.275 local terms energy: -295.936250 where: bonds (distance) C4'-P energy: -47.641 bonds (distance) P-C4' energy: -55.374 flat angles C4'-P-C4' energy: -62.630 flat angles P-C4'-P energy: -43.374 tors. eta vs tors. theta energy: -86.918 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: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -924.999841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.999841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.999841 (E_RNA) where: Base-Base interactions energy: -647.921 where: short stacking energy: -257.885 Base-Backbone interact. energy: -3.417 local terms energy: -273.662554 where: bonds (distance) C4'-P energy: -49.389 bonds (distance) P-C4' energy: -50.592 flat angles C4'-P-C4' energy: -60.340 flat angles P-C4'-P energy: -36.513 tors. eta vs tors. theta energy: -76.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -869.047508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.047508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.047508 (E_RNA) where: Base-Base interactions energy: -611.237 where: short stacking energy: -272.222 Base-Backbone interact. energy: -0.920 local terms energy: -256.890765 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -48.367 flat angles C4'-P-C4' energy: -52.065 flat angles P-C4'-P energy: -37.531 tors. eta vs tors. theta energy: -77.865 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: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -873.841165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.841165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.841165 (E_RNA) where: Base-Base interactions energy: -597.270 where: short stacking energy: -263.215 Base-Backbone interact. energy: -0.397 local terms energy: -276.173627 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -52.599 flat angles C4'-P-C4' energy: -55.306 flat angles P-C4'-P energy: -44.479 tors. eta vs tors. theta energy: -79.871 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: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -857.214674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.214674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.214674 (E_RNA) where: Base-Base interactions energy: -611.689 where: short stacking energy: -248.803 Base-Backbone interact. energy: -1.081 local terms energy: -244.445265 where: bonds (distance) C4'-P energy: -50.309 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -53.141 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -61.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -746.767286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.767286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.767286 (E_RNA) where: Base-Base interactions energy: -509.915 where: short stacking energy: -227.729 Base-Backbone interact. energy: 0.017 local terms energy: -236.869533 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -49.521 flat angles P-C4'-P energy: -41.697 tors. eta vs tors. theta energy: -59.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -695.450903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.450903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.450903 (E_RNA) where: Base-Base interactions energy: -476.818 where: short stacking energy: -193.290 Base-Backbone interact. energy: -2.913 local terms energy: -215.720535 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -52.394 flat angles P-C4'-P energy: -38.121 tors. eta vs tors. theta energy: -55.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -546.592412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.592412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.592412 (E_RNA) where: Base-Base interactions energy: -343.990 where: short stacking energy: -175.785 Base-Backbone interact. energy: 0.295 local terms energy: -202.897707 where: bonds (distance) C4'-P energy: -52.752 bonds (distance) P-C4' energy: -37.148 flat angles C4'-P-C4' energy: -48.023 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -475.015916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.015916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.015916 (E_RNA) where: Base-Base interactions energy: -285.017 where: short stacking energy: -146.036 Base-Backbone interact. energy: -0.737 local terms energy: -189.261333 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -45.768 flat angles C4'-P-C4' energy: -48.247 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -30.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -319.476771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.476771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.476771 (E_RNA) where: Base-Base interactions energy: -185.159 where: short stacking energy: -114.136 Base-Backbone interact. energy: -0.446 local terms energy: -133.871590 where: bonds (distance) C4'-P energy: -52.686 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -3.073 tors. eta vs tors. theta energy: -4.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -964.471776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.471776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.471776 (E_RNA) where: Base-Base interactions energy: -667.285 where: short stacking energy: -287.105 Base-Backbone interact. energy: -0.395 local terms energy: -296.791622 where: bonds (distance) C4'-P energy: -52.947 bonds (distance) P-C4' energy: -59.274 flat angles C4'-P-C4' energy: -62.329 flat angles P-C4'-P energy: -43.794 tors. eta vs tors. theta energy: -78.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -926.818926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.818926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.818926 (E_RNA) where: Base-Base interactions energy: -654.351 where: short stacking energy: -255.289 Base-Backbone interact. energy: -0.704 local terms energy: -271.763795 where: bonds (distance) C4'-P energy: -52.959 bonds (distance) P-C4' energy: -52.333 flat angles C4'-P-C4' energy: -55.603 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -78.921 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: 3, replica: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -911.888027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.888027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.888027 (E_RNA) where: Base-Base interactions energy: -625.574 where: short stacking energy: -278.385 Base-Backbone interact. energy: -0.305 local terms energy: -286.008993 where: bonds (distance) C4'-P energy: -54.113 bonds (distance) P-C4' energy: -51.805 flat angles C4'-P-C4' energy: -59.443 flat angles P-C4'-P energy: -40.485 tors. eta vs tors. theta energy: -80.164 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: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -857.260914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.260914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.260914 (E_RNA) where: Base-Base interactions energy: -580.880 where: short stacking energy: -266.383 Base-Backbone interact. energy: -0.295 local terms energy: -276.085456 where: bonds (distance) C4'-P energy: -55.089 bonds (distance) P-C4' energy: -49.243 flat angles C4'-P-C4' energy: -57.273 flat angles P-C4'-P energy: -42.435 tors. eta vs tors. theta energy: -72.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -758.640364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.640364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.640364 (E_RNA) where: Base-Base interactions energy: -509.996 where: short stacking energy: -214.675 Base-Backbone interact. energy: 1.284 local terms energy: -249.928292 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -62.575 flat angles P-C4'-P energy: -39.884 tors. eta vs tors. theta energy: -53.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -811.241423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.241423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.241423 (E_RNA) where: Base-Base interactions energy: -594.162 where: short stacking energy: -225.928 Base-Backbone interact. energy: 1.059 local terms energy: -218.137853 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -44.611 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -57.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -689.142936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.142936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.142936 (E_RNA) where: Base-Base interactions energy: -466.602 where: short stacking energy: -194.640 Base-Backbone interact. energy: -1.809 local terms energy: -220.731795 where: bonds (distance) C4'-P energy: -44.108 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -51.264 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -56.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -529.994997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.994997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.994997 (E_RNA) where: Base-Base interactions energy: -355.598 where: short stacking energy: -144.672 Base-Backbone interact. energy: 0.174 local terms energy: -174.571544 where: bonds (distance) C4'-P energy: -52.660 bonds (distance) P-C4' energy: -37.565 flat angles C4'-P-C4' energy: -47.015 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -20.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -478.762864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.762864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.762864 (E_RNA) where: Base-Base interactions energy: -297.098 where: short stacking energy: -138.869 Base-Backbone interact. energy: -0.884 local terms energy: -180.780169 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -23.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -344.557635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.557635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.557635 (E_RNA) where: Base-Base interactions energy: -166.058 where: short stacking energy: -110.556 Base-Backbone interact. energy: 0.587 local terms energy: -179.087088 where: bonds (distance) C4'-P energy: -50.484 bonds (distance) P-C4' energy: -50.435 flat angles C4'-P-C4' energy: -42.357 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -8.645 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: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -971.789829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.789829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.789829 (E_RNA) where: Base-Base interactions energy: -682.207 where: short stacking energy: -292.229 Base-Backbone interact. energy: -2.105 local terms energy: -287.477616 where: bonds (distance) C4'-P energy: -49.609 bonds (distance) P-C4' energy: -50.306 flat angles C4'-P-C4' energy: -63.457 flat angles P-C4'-P energy: -42.385 tors. eta vs tors. theta energy: -81.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -928.097527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.097527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.097527 (E_RNA) where: Base-Base interactions energy: -636.373 where: short stacking energy: -288.746 Base-Backbone interact. energy: -0.943 local terms energy: -290.781530 where: bonds (distance) C4'-P energy: -51.819 bonds (distance) P-C4' energy: -58.316 flat angles C4'-P-C4' energy: -60.589 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -82.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -910.653978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.653978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.653978 (E_RNA) where: Base-Base interactions energy: -637.971 where: short stacking energy: -267.664 Base-Backbone interact. energy: -1.851 local terms energy: -270.832342 where: bonds (distance) C4'-P energy: -52.201 bonds (distance) P-C4' energy: -45.154 flat angles C4'-P-C4' energy: -56.087 flat angles P-C4'-P energy: -38.190 tors. eta vs tors. theta energy: -79.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -865.070964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.070964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.070964 (E_RNA) where: Base-Base interactions energy: -596.049 where: short stacking energy: -261.551 Base-Backbone interact. energy: -1.743 local terms energy: -267.278942 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -52.483 flat angles C4'-P-C4' energy: -56.205 flat angles P-C4'-P energy: -36.476 tors. eta vs tors. theta energy: -75.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -800.712041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.712041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.712041 (E_RNA) where: Base-Base interactions energy: -532.470 where: short stacking energy: -244.516 Base-Backbone interact. energy: 0.032 local terms energy: -268.274253 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -47.624 flat angles C4'-P-C4' energy: -59.737 flat angles P-C4'-P energy: -41.321 tors. eta vs tors. theta energy: -69.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -798.621666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.621666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.621666 (E_RNA) where: Base-Base interactions energy: -570.461 where: short stacking energy: -236.424 Base-Backbone interact. energy: 3.941 local terms energy: -232.101828 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -61.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -674.740825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.740825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.740825 (E_RNA) where: Base-Base interactions energy: -459.562 where: short stacking energy: -174.081 Base-Backbone interact. energy: -1.830 local terms energy: -213.348317 where: bonds (distance) C4'-P energy: -47.556 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -50.999 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -41.672 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: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -512.017518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.017518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.017518 (E_RNA) where: Base-Base interactions energy: -333.599 where: short stacking energy: -148.474 Base-Backbone interact. energy: -0.591 local terms energy: -177.827775 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -48.624 flat angles C4'-P-C4' energy: -40.871 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -20.575 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: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -471.494553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.494553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.494553 (E_RNA) where: Base-Base interactions energy: -296.098 where: short stacking energy: -142.275 Base-Backbone interact. energy: -1.441 local terms energy: -173.955222 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -57.370 flat angles C4'-P-C4' energy: -37.036 flat angles P-C4'-P energy: -34.030 tors. eta vs tors. theta energy: -13.263 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: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -317.515995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.515995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.515995 (E_RNA) where: Base-Base interactions energy: -176.027 where: short stacking energy: -104.364 Base-Backbone interact. energy: 3.164 local terms energy: -144.653265 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -18.077 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: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -970.840961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.840961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.840961 (E_RNA) where: Base-Base interactions energy: -676.528 where: short stacking energy: -303.483 Base-Backbone interact. energy: -0.857 local terms energy: -293.455857 where: bonds (distance) C4'-P energy: -50.218 bonds (distance) P-C4' energy: -56.715 flat angles C4'-P-C4' energy: -65.168 flat angles P-C4'-P energy: -39.578 tors. eta vs tors. theta energy: -81.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -938.407841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.407841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.407841 (E_RNA) where: Base-Base interactions energy: -644.123 where: short stacking energy: -287.576 Base-Backbone interact. energy: -1.042 local terms energy: -293.242440 where: bonds (distance) C4'-P energy: -54.235 bonds (distance) P-C4' energy: -56.631 flat angles C4'-P-C4' energy: -55.468 flat angles P-C4'-P energy: -38.809 tors. eta vs tors. theta energy: -88.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -893.767165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.767165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.767165 (E_RNA) where: Base-Base interactions energy: -628.980 where: short stacking energy: -273.236 Base-Backbone interact. energy: -1.792 local terms energy: -262.995457 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -47.326 flat angles C4'-P-C4' energy: -57.055 flat angles P-C4'-P energy: -38.050 tors. eta vs tors. theta energy: -79.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -847.605691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.605691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.605691 (E_RNA) where: Base-Base interactions energy: -582.969 where: short stacking energy: -270.802 Base-Backbone interact. energy: -0.989 local terms energy: -263.647514 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -52.895 flat angles C4'-P-C4' energy: -54.857 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -82.459 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: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -812.060027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.060027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.060027 (E_RNA) where: Base-Base interactions energy: -577.279 where: short stacking energy: -228.192 Base-Backbone interact. energy: -3.426 local terms energy: -231.355216 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -35.174 flat angles C4'-P-C4' energy: -50.326 flat angles P-C4'-P energy: -41.717 tors. eta vs tors. theta energy: -59.923 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: 236 Temperature: 1.150000 Total energy: -780.892049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.892049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.892049 (E_RNA) where: Base-Base interactions energy: -536.195 where: short stacking energy: -239.232 Base-Backbone interact. energy: -1.561 local terms energy: -243.135438 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -53.603 flat angles P-C4'-P energy: -36.510 tors. eta vs tors. theta energy: -62.808 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: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -667.097361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.097361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.097361 (E_RNA) where: Base-Base interactions energy: -454.968 where: short stacking energy: -202.245 Base-Backbone interact. energy: -0.632 local terms energy: -211.497619 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -543.965878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.965878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.965878 (E_RNA) where: Base-Base interactions energy: -352.508 where: short stacking energy: -157.945 Base-Backbone interact. energy: -1.171 local terms energy: -190.286594 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -23.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -477.232580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.232580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.232580 (E_RNA) where: Base-Base interactions energy: -296.800 where: short stacking energy: -147.497 Base-Backbone interact. energy: 10.232 local terms energy: -190.663863 where: bonds (distance) C4'-P energy: -50.909 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -22.425 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: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -361.521107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.521107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.521107 (E_RNA) where: Base-Base interactions energy: -193.671 where: short stacking energy: -88.394 Base-Backbone interact. energy: 8.684 local terms energy: -176.534194 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -59.037 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -4.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -982.033325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.033325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.033325 (E_RNA) where: Base-Base interactions energy: -684.653 where: short stacking energy: -292.679 Base-Backbone interact. energy: -0.685 local terms energy: -296.695051 where: bonds (distance) C4'-P energy: -52.757 bonds (distance) P-C4' energy: -55.699 flat angles C4'-P-C4' energy: -59.712 flat angles P-C4'-P energy: -38.887 tors. eta vs tors. theta energy: -89.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -933.348229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.348229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.348229 (E_RNA) where: Base-Base interactions energy: -644.416 where: short stacking energy: -294.074 Base-Backbone interact. energy: -0.228 local terms energy: -288.704647 where: bonds (distance) C4'-P energy: -60.085 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -57.638 flat angles P-C4'-P energy: -40.007 tors. eta vs tors. theta energy: -85.825 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: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -889.083220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.083220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.083220 (E_RNA) where: Base-Base interactions energy: -602.443 where: short stacking energy: -252.125 Base-Backbone interact. energy: -1.553 local terms energy: -285.087855 where: bonds (distance) C4'-P energy: -54.207 bonds (distance) P-C4' energy: -54.760 flat angles C4'-P-C4' energy: -57.888 flat angles P-C4'-P energy: -38.515 tors. eta vs tors. theta energy: -79.719 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: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -841.898441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.898441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.898441 (E_RNA) where: Base-Base interactions energy: -589.098 where: short stacking energy: -246.523 Base-Backbone interact. energy: -1.039 local terms energy: -251.761793 where: bonds (distance) C4'-P energy: -48.723 bonds (distance) P-C4' energy: -50.582 flat angles C4'-P-C4' energy: -57.178 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -63.415 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: 5, replica: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -811.668971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.668971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.668971 (E_RNA) where: Base-Base interactions energy: -557.643 where: short stacking energy: -240.656 Base-Backbone interact. energy: -0.261 local terms energy: -253.765296 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -53.194 flat angles C4'-P-C4' energy: -58.642 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -62.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -771.401272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.401272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.401272 (E_RNA) where: Base-Base interactions energy: -516.712 where: short stacking energy: -213.944 Base-Backbone interact. energy: -0.498 local terms energy: -254.190635 where: bonds (distance) C4'-P energy: -51.287 bonds (distance) P-C4' energy: -51.622 flat angles C4'-P-C4' energy: -59.500 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -57.598 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: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -672.954943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.954943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.954943 (E_RNA) where: Base-Base interactions energy: -439.844 where: short stacking energy: -180.527 Base-Backbone interact. energy: -0.870 local terms energy: -232.240633 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -54.751 flat angles C4'-P-C4' energy: -54.967 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -528.576949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.576949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.576949 (E_RNA) where: Base-Base interactions energy: -329.034 where: short stacking energy: -171.081 Base-Backbone interact. energy: 1.215 local terms energy: -200.757541 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -46.155 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -41.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -553.396776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.396776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.396776 (E_RNA) where: Base-Base interactions energy: -355.241 where: short stacking energy: -162.362 Base-Backbone interact. energy: -1.569 local terms energy: -196.586819 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -51.672 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -385.973626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.973626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.973626 (E_RNA) where: Base-Base interactions energy: -218.911 where: short stacking energy: -115.357 Base-Backbone interact. energy: -0.148 local terms energy: -166.915570 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -53.188 flat angles C4'-P-C4' energy: -41.961 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -12.053 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: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -980.254204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.254204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.254204 (E_RNA) where: Base-Base interactions energy: -681.527 where: short stacking energy: -306.645 Base-Backbone interact. energy: -0.604 local terms energy: -298.122696 where: bonds (distance) C4'-P energy: -49.234 bonds (distance) P-C4' energy: -54.964 flat angles C4'-P-C4' energy: -64.254 flat angles P-C4'-P energy: -44.820 tors. eta vs tors. theta energy: -84.852 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: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -935.700913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.700913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.700913 (E_RNA) where: Base-Base interactions energy: -636.670 where: short stacking energy: -296.333 Base-Backbone interact. energy: -1.393 local terms energy: -297.638035 where: bonds (distance) C4'-P energy: -58.796 bonds (distance) P-C4' energy: -54.119 flat angles C4'-P-C4' energy: -63.286 flat angles P-C4'-P energy: -38.256 tors. eta vs tors. theta energy: -83.181 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: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -888.285067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.285067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.285067 (E_RNA) where: Base-Base interactions energy: -625.131 where: short stacking energy: -257.762 Base-Backbone interact. energy: -1.510 local terms energy: -261.643536 where: bonds (distance) C4'-P energy: -47.484 bonds (distance) P-C4' energy: -51.571 flat angles C4'-P-C4' energy: -55.495 flat angles P-C4'-P energy: -35.334 tors. eta vs tors. theta energy: -71.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -824.636642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.636642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.636642 (E_RNA) where: Base-Base interactions energy: -575.033 where: short stacking energy: -238.318 Base-Backbone interact. energy: -0.530 local terms energy: -249.073695 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -51.136 flat angles C4'-P-C4' energy: -60.911 flat angles P-C4'-P energy: -37.214 tors. eta vs tors. theta energy: -59.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -827.388731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.388731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.388731 (E_RNA) where: Base-Base interactions energy: -586.255 where: short stacking energy: -244.718 Base-Backbone interact. energy: 1.372 local terms energy: -242.505523 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -46.517 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -65.430 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: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -762.507811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.507811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.507811 (E_RNA) where: Base-Base interactions energy: -521.265 where: short stacking energy: -225.116 Base-Backbone interact. energy: 0.039 local terms energy: -241.281914 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -56.032 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -37.622 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -688.108980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.108980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.108980 (E_RNA) where: Base-Base interactions energy: -469.636 where: short stacking energy: -199.591 Base-Backbone interact. energy: -1.628 local terms energy: -216.844880 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -46.338 flat angles C4'-P-C4' energy: -49.717 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -536.052816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.052816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.052816 (E_RNA) where: Base-Base interactions energy: -329.991 where: short stacking energy: -142.849 Base-Backbone interact. energy: 0.000 local terms energy: -206.062044 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -48.351 flat angles C4'-P-C4' energy: -50.058 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -34.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -544.128326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.128326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.128326 (E_RNA) where: Base-Base interactions energy: -355.801 where: short stacking energy: -138.972 Base-Backbone interact. energy: -0.281 local terms energy: -188.046991 where: bonds (distance) C4'-P energy: -48.293 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -47.545 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -27.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -363.936704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.936704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.936704 (E_RNA) where: Base-Base interactions energy: -180.662 where: short stacking energy: -111.219 Base-Backbone interact. energy: -0.705 local terms energy: -182.569689 where: bonds (distance) C4'-P energy: -55.667 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -53.743 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -19.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -979.913798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.913798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.913798 (E_RNA) where: Base-Base interactions energy: -675.246 where: short stacking energy: -299.513 Base-Backbone interact. energy: -0.290 local terms energy: -304.378288 where: bonds (distance) C4'-P energy: -47.014 bonds (distance) P-C4' energy: -58.817 flat angles C4'-P-C4' energy: -66.506 flat angles P-C4'-P energy: -43.841 tors. eta vs tors. theta energy: -88.201 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: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -920.780059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.780059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.780059 (E_RNA) where: Base-Base interactions energy: -633.497 where: short stacking energy: -298.583 Base-Backbone interact. energy: 4.753 local terms energy: -292.035280 where: bonds (distance) C4'-P energy: -62.257 bonds (distance) P-C4' energy: -51.721 flat angles C4'-P-C4' energy: -58.574 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -86.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -909.145014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.145014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.145014 (E_RNA) where: Base-Base interactions energy: -631.611 where: short stacking energy: -244.352 Base-Backbone interact. energy: -1.508 local terms energy: -276.025543 where: bonds (distance) C4'-P energy: -52.759 bonds (distance) P-C4' energy: -56.820 flat angles C4'-P-C4' energy: -62.026 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -70.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -847.686797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.686797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.686797 (E_RNA) where: Base-Base interactions energy: -592.856 where: short stacking energy: -250.758 Base-Backbone interact. energy: 1.781 local terms energy: -256.611806 where: bonds (distance) C4'-P energy: -49.718 bonds (distance) P-C4' energy: -49.243 flat angles C4'-P-C4' energy: -53.841 flat angles P-C4'-P energy: -37.589 tors. eta vs tors. theta energy: -66.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -832.051089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.051089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.051089 (E_RNA) where: Base-Base interactions energy: -565.013 where: short stacking energy: -270.272 Base-Backbone interact. energy: -1.565 local terms energy: -265.472262 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -54.636 flat angles C4'-P-C4' energy: -49.762 flat angles P-C4'-P energy: -41.925 tors. eta vs tors. theta energy: -73.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -734.246488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.246488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.246488 (E_RNA) where: Base-Base interactions energy: -495.350 where: short stacking energy: -220.813 Base-Backbone interact. energy: -1.159 local terms energy: -237.736729 where: bonds (distance) C4'-P energy: -47.285 bonds (distance) P-C4' energy: -51.483 flat angles C4'-P-C4' energy: -57.421 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -699.407266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.407266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.407266 (E_RNA) where: Base-Base interactions energy: -465.516 where: short stacking energy: -220.553 Base-Backbone interact. energy: -1.818 local terms energy: -232.073722 where: bonds (distance) C4'-P energy: -48.037 bonds (distance) P-C4' energy: -47.255 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -58.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -561.573023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.573023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.573023 (E_RNA) where: Base-Base interactions energy: -348.991 where: short stacking energy: -176.061 Base-Backbone interact. energy: -1.642 local terms energy: -210.940363 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -46.185 flat angles P-C4'-P energy: -38.602 tors. eta vs tors. theta energy: -43.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -484.273064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.273064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.273064 (E_RNA) where: Base-Base interactions energy: -293.987 where: short stacking energy: -133.058 Base-Backbone interact. energy: -0.188 local terms energy: -190.097817 where: bonds (distance) C4'-P energy: -44.140 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -42.804 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -23.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -397.183428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.183428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.183428 (E_RNA) where: Base-Base interactions energy: -219.503 where: short stacking energy: -118.026 Base-Backbone interact. energy: -0.806 local terms energy: -176.874435 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -46.753 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -10.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -958.488423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.488423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.488423 (E_RNA) where: Base-Base interactions energy: -647.063 where: short stacking energy: -295.603 Base-Backbone interact. energy: -1.443 local terms energy: -309.982445 where: bonds (distance) C4'-P energy: -58.434 bonds (distance) P-C4' energy: -54.173 flat angles C4'-P-C4' energy: -64.517 flat angles P-C4'-P energy: -44.052 tors. eta vs tors. theta energy: -88.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -965.633909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.633909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.633909 (E_RNA) where: Base-Base interactions energy: -672.182 where: short stacking energy: -300.237 Base-Backbone interact. energy: -0.116 local terms energy: -293.335564 where: bonds (distance) C4'-P energy: -55.142 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -67.549 flat angles P-C4'-P energy: -40.376 tors. eta vs tors. theta energy: -82.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -914.697551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.697551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.697551 (E_RNA) where: Base-Base interactions energy: -642.205 where: short stacking energy: -256.873 Base-Backbone interact. energy: -1.776 local terms energy: -270.716894 where: bonds (distance) C4'-P energy: -55.046 bonds (distance) P-C4' energy: -57.290 flat angles C4'-P-C4' energy: -55.100 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -69.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -837.554947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.554947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.554947 (E_RNA) where: Base-Base interactions energy: -571.897 where: short stacking energy: -241.871 Base-Backbone interact. energy: -1.513 local terms energy: -264.144970 where: bonds (distance) C4'-P energy: -56.266 bonds (distance) P-C4' energy: -54.193 flat angles C4'-P-C4' energy: -58.593 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -60.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -770.341779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.341779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.341779 (E_RNA) where: Base-Base interactions energy: -525.572 where: short stacking energy: -238.890 Base-Backbone interact. energy: -0.405 local terms energy: -244.364503 where: bonds (distance) C4'-P energy: -51.746 bonds (distance) P-C4' energy: -50.577 flat angles C4'-P-C4' energy: -53.510 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -59.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -810.360946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.360946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.360946 (E_RNA) where: Base-Base interactions energy: -545.522 where: short stacking energy: -258.790 Base-Backbone interact. energy: -0.046 local terms energy: -264.792725 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -50.434 flat angles C4'-P-C4' energy: -61.968 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -68.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -703.374331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.374331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.374331 (E_RNA) where: Base-Base interactions energy: -470.280 where: short stacking energy: -200.721 Base-Backbone interact. energy: -0.655 local terms energy: -232.439165 where: bonds (distance) C4'-P energy: -46.766 bonds (distance) P-C4' energy: -49.049 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -53.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -535.406134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.406134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.406134 (E_RNA) where: Base-Base interactions energy: -324.930 where: short stacking energy: -159.423 Base-Backbone interact. energy: -1.577 local terms energy: -208.898494 where: bonds (distance) C4'-P energy: -47.195 bonds (distance) P-C4' energy: -46.754 flat angles C4'-P-C4' energy: -52.152 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -29.789 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: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -474.640638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.640638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.640638 (E_RNA) where: Base-Base interactions energy: -290.178 where: short stacking energy: -141.178 Base-Backbone interact. energy: 0.069 local terms energy: -184.531680 where: bonds (distance) C4'-P energy: -51.790 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -45.509 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -24.549 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: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -416.656133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.656133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.656133 (E_RNA) where: Base-Base interactions energy: -243.320 where: short stacking energy: -125.746 Base-Backbone interact. energy: 2.731 local terms energy: -176.067781 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -51.065 flat angles C4'-P-C4' energy: -40.658 flat angles P-C4'-P energy: -24.338 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: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -957.763999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.763999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.763999 (E_RNA) where: Base-Base interactions energy: -671.011 where: short stacking energy: -316.120 Base-Backbone interact. energy: -0.021 local terms energy: -286.732427 where: bonds (distance) C4'-P energy: -47.344 bonds (distance) P-C4' energy: -49.849 flat angles C4'-P-C4' energy: -58.742 flat angles P-C4'-P energy: -44.053 tors. eta vs tors. theta energy: -86.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -968.698365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.698365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.698365 (E_RNA) where: Base-Base interactions energy: -667.024 where: short stacking energy: -290.780 Base-Backbone interact. energy: -0.333 local terms energy: -301.340911 where: bonds (distance) C4'-P energy: -51.775 bonds (distance) P-C4' energy: -54.387 flat angles C4'-P-C4' energy: -61.722 flat angles P-C4'-P energy: -45.143 tors. eta vs tors. theta energy: -88.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -927.252171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.252171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.252171 (E_RNA) where: Base-Base interactions energy: -653.554 where: short stacking energy: -256.518 Base-Backbone interact. energy: -5.269 local terms energy: -268.429113 where: bonds (distance) C4'-P energy: -47.305 bonds (distance) P-C4' energy: -53.149 flat angles C4'-P-C4' energy: -64.216 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -68.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -820.634785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.634785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.634785 (E_RNA) where: Base-Base interactions energy: -587.513 where: short stacking energy: -246.624 Base-Backbone interact. energy: 0.971 local terms energy: -234.092543 where: bonds (distance) C4'-P energy: -49.842 bonds (distance) P-C4' energy: -40.273 flat angles C4'-P-C4' energy: -52.213 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -57.199 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: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -805.329074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.329074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.329074 (E_RNA) where: Base-Base interactions energy: -538.044 where: short stacking energy: -248.296 Base-Backbone interact. energy: -0.775 local terms energy: -266.509587 where: bonds (distance) C4'-P energy: -51.004 bonds (distance) P-C4' energy: -57.967 flat angles C4'-P-C4' energy: -56.501 flat angles P-C4'-P energy: -37.438 tors. eta vs tors. theta energy: -63.600 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: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -836.932208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.932208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.932208 (E_RNA) where: Base-Base interactions energy: -573.301 where: short stacking energy: -245.878 Base-Backbone interact. energy: -0.894 local terms energy: -262.737027 where: bonds (distance) C4'-P energy: -45.871 bonds (distance) P-C4' energy: -51.089 flat angles C4'-P-C4' energy: -62.261 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -69.586 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: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -662.367024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.367024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.367024 (E_RNA) where: Base-Base interactions energy: -440.146 where: short stacking energy: -182.521 Base-Backbone interact. energy: -0.992 local terms energy: -221.229087 where: bonds (distance) C4'-P energy: -44.066 bonds (distance) P-C4' energy: -45.060 flat angles C4'-P-C4' energy: -50.776 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -50.382 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: 241 Temperature: 1.250000 Total energy: -502.262835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.262835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.262835 (E_RNA) where: Base-Base interactions energy: -311.601 where: short stacking energy: -160.348 Base-Backbone interact. energy: 1.218 local terms energy: -191.880122 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -43.219 flat angles C4'-P-C4' energy: -49.363 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -31.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -451.730840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.730840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.730840 (E_RNA) where: Base-Base interactions energy: -287.796 where: short stacking energy: -136.802 Base-Backbone interact. energy: -2.347 local terms energy: -161.587551 where: bonds (distance) C4'-P energy: -51.505 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -6.538 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: 241 Temperature: 1.350000 Total energy: -389.395964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.395964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.395964 (E_RNA) where: Base-Base interactions energy: -230.641 where: short stacking energy: -118.746 Base-Backbone interact. energy: -1.074 local terms energy: -157.681161 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -40.957 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -10.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -980.168650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.168650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.168650 (E_RNA) where: Base-Base interactions energy: -685.567 where: short stacking energy: -300.647 Base-Backbone interact. energy: -0.876 local terms energy: -293.725752 where: bonds (distance) C4'-P energy: -51.436 bonds (distance) P-C4' energy: -52.030 flat angles C4'-P-C4' energy: -60.827 flat angles P-C4'-P energy: -43.168 tors. eta vs tors. theta energy: -86.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -935.072573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.072573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.072573 (E_RNA) where: Base-Base interactions energy: -640.300 where: short stacking energy: -293.249 Base-Backbone interact. energy: -2.989 local terms energy: -291.783077 where: bonds (distance) C4'-P energy: -53.663 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -56.622 flat angles P-C4'-P energy: -44.916 tors. eta vs tors. theta energy: -86.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -910.666836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.666836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.666836 (E_RNA) where: Base-Base interactions energy: -639.053 where: short stacking energy: -246.784 Base-Backbone interact. energy: -3.157 local terms energy: -268.456752 where: bonds (distance) C4'-P energy: -53.419 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -62.293 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -75.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -821.196651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.196651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.196651 (E_RNA) where: Base-Base interactions energy: -582.664 where: short stacking energy: -223.150 Base-Backbone interact. energy: 0.077 local terms energy: -238.609366 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -56.292 flat angles C4'-P-C4' energy: -54.238 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -855.924041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.924041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.924041 (E_RNA) where: Base-Base interactions energy: -585.097 where: short stacking energy: -274.301 Base-Backbone interact. energy: -0.519 local terms energy: -270.308514 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -54.138 flat angles C4'-P-C4' energy: -57.317 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -78.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -750.092540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.092540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.092540 (E_RNA) where: Base-Base interactions energy: -513.547 where: short stacking energy: -229.110 Base-Backbone interact. energy: -0.994 local terms energy: -235.550940 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -54.945 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -59.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -661.574104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.574104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.574104 (E_RNA) where: Base-Base interactions energy: -463.668 where: short stacking energy: -207.728 Base-Backbone interact. energy: -0.393 local terms energy: -197.512868 where: bonds (distance) C4'-P energy: -32.389 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -47.505 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -53.484 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: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -493.652971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.652971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.652971 (E_RNA) where: Base-Base interactions energy: -282.580 where: short stacking energy: -137.403 Base-Backbone interact. energy: 0.071 local terms energy: -211.144000 where: bonds (distance) C4'-P energy: -52.689 bonds (distance) P-C4' energy: -50.424 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -40.275 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: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -461.763417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.763417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.763417 (E_RNA) where: Base-Base interactions energy: -279.809 where: short stacking energy: -144.850 Base-Backbone interact. energy: -1.229 local terms energy: -180.725044 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -57.753 flat angles C4'-P-C4' energy: -40.409 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -23.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -313.561744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.561744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.561744 (E_RNA) where: Base-Base interactions energy: -152.866 where: short stacking energy: -93.511 Base-Backbone interact. energy: 0.586 local terms energy: -161.281587 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -48.776 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -23.430 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: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -980.474682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.474682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.474682 (E_RNA) where: Base-Base interactions energy: -666.509 where: short stacking energy: -299.592 Base-Backbone interact. energy: -4.161 local terms energy: -309.804749 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -59.415 flat angles C4'-P-C4' energy: -65.559 flat angles P-C4'-P energy: -49.051 tors. eta vs tors. theta energy: -89.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -922.902330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.902330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.902330 (E_RNA) where: Base-Base interactions energy: -633.520 where: short stacking energy: -260.336 Base-Backbone interact. energy: -1.601 local terms energy: -287.780545 where: bonds (distance) C4'-P energy: -48.485 bonds (distance) P-C4' energy: -57.746 flat angles C4'-P-C4' energy: -59.200 flat angles P-C4'-P energy: -41.914 tors. eta vs tors. theta energy: -80.435 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: 243 Temperature: 1.000000 Total energy: -903.731038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.731038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.731038 (E_RNA) where: Base-Base interactions energy: -626.311 where: short stacking energy: -286.720 Base-Backbone interact. energy: -1.410 local terms energy: -276.010229 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -47.100 flat angles C4'-P-C4' energy: -55.119 flat angles P-C4'-P energy: -45.765 tors. eta vs tors. theta energy: -84.421 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: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -866.977567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.977567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.977567 (E_RNA) where: Base-Base interactions energy: -596.993 where: short stacking energy: -273.084 Base-Backbone interact. energy: 0.656 local terms energy: -270.640645 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -56.236 flat angles P-C4'-P energy: -38.042 tors. eta vs tors. theta energy: -78.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -822.685787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.685787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.685787 (E_RNA) where: Base-Base interactions energy: -581.042 where: short stacking energy: -241.307 Base-Backbone interact. energy: 1.165 local terms energy: -242.808847 where: bonds (distance) C4'-P energy: -48.776 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -53.121 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -58.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -741.288388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.288388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.288388 (E_RNA) where: Base-Base interactions energy: -495.551 where: short stacking energy: -223.482 Base-Backbone interact. energy: -0.457 local terms energy: -245.279909 where: bonds (distance) C4'-P energy: -50.426 bonds (distance) P-C4' energy: -55.874 flat angles C4'-P-C4' energy: -46.146 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -59.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -698.889755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.889755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.889755 (E_RNA) where: Base-Base interactions energy: -464.174 where: short stacking energy: -191.107 Base-Backbone interact. energy: -2.365 local terms energy: -232.350461 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -52.672 flat angles C4'-P-C4' energy: -48.207 flat angles P-C4'-P energy: -34.418 tors. eta vs tors. theta energy: -50.033 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: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -473.515547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.515547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.515547 (E_RNA) where: Base-Base interactions energy: -299.619 where: short stacking energy: -157.655 Base-Backbone interact. energy: -2.677 local terms energy: -171.218759 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -48.402 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -25.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -476.511020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.511020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.511020 (E_RNA) where: Base-Base interactions energy: -283.484 where: short stacking energy: -139.494 Base-Backbone interact. energy: -0.735 local terms energy: -192.292507 where: bonds (distance) C4'-P energy: -51.273 bonds (distance) P-C4' energy: -50.882 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -27.006 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: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -327.885130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.885130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.885130 (E_RNA) where: Base-Base interactions energy: -163.557 where: short stacking energy: -96.339 Base-Backbone interact. energy: -1.307 local terms energy: -163.020894 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -48.079 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -11.466 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: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -992.028571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.028571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.028571 (E_RNA) where: Base-Base interactions energy: -683.436 where: short stacking energy: -312.425 Base-Backbone interact. energy: -2.026 local terms energy: -306.566488 where: bonds (distance) C4'-P energy: -49.848 bonds (distance) P-C4' energy: -61.284 flat angles C4'-P-C4' energy: -61.728 flat angles P-C4'-P energy: -46.311 tors. eta vs tors. theta energy: -87.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -916.979997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.979997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.979997 (E_RNA) where: Base-Base interactions energy: -632.013 where: short stacking energy: -274.494 Base-Backbone interact. energy: -2.073 local terms energy: -282.894524 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -59.647 flat angles C4'-P-C4' energy: -60.308 flat angles P-C4'-P energy: -34.906 tors. eta vs tors. theta energy: -83.135 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: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -895.536023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.536023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.536023 (E_RNA) where: Base-Base interactions energy: -603.845 where: short stacking energy: -268.288 Base-Backbone interact. energy: -0.330 local terms energy: -291.361098 where: bonds (distance) C4'-P energy: -57.270 bonds (distance) P-C4' energy: -54.262 flat angles C4'-P-C4' energy: -57.751 flat angles P-C4'-P energy: -42.433 tors. eta vs tors. theta energy: -79.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -888.185058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.185058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.185058 (E_RNA) where: Base-Base interactions energy: -611.293 where: short stacking energy: -266.342 Base-Backbone interact. energy: -0.160 local terms energy: -276.731778 where: bonds (distance) C4'-P energy: -56.847 bonds (distance) P-C4' energy: -47.811 flat angles C4'-P-C4' energy: -54.712 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -82.634 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: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -818.507667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.507667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.507667 (E_RNA) where: Base-Base interactions energy: -593.224 where: short stacking energy: -236.332 Base-Backbone interact. energy: -2.010 local terms energy: -223.273283 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -55.366 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: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -770.493330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.493330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.493330 (E_RNA) where: Base-Base interactions energy: -518.885 where: short stacking energy: -214.176 Base-Backbone interact. energy: -1.522 local terms energy: -250.085913 where: bonds (distance) C4'-P energy: -54.414 bonds (distance) P-C4' energy: -47.629 flat angles C4'-P-C4' energy: -52.023 flat angles P-C4'-P energy: -35.484 tors. eta vs tors. theta energy: -60.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -680.612261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.612261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.612261 (E_RNA) where: Base-Base interactions energy: -458.996 where: short stacking energy: -188.092 Base-Backbone interact. energy: -0.171 local terms energy: -221.445021 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -51.022 flat angles C4'-P-C4' energy: -45.509 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -48.805 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: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -500.038977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.038977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.038977 (E_RNA) where: Base-Base interactions energy: -291.600 where: short stacking energy: -133.054 Base-Backbone interact. energy: -0.979 local terms energy: -207.459338 where: bonds (distance) C4'-P energy: -56.581 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -44.332 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -24.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -453.702549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.702549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.702549 (E_RNA) where: Base-Base interactions energy: -278.604 where: short stacking energy: -132.482 Base-Backbone interact. energy: 1.645 local terms energy: -176.743219 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -52.364 flat angles C4'-P-C4' energy: -41.703 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -10.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -336.967096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.967096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.967096 (E_RNA) where: Base-Base interactions energy: -179.790 where: short stacking energy: -115.121 Base-Backbone interact. energy: -2.798 local terms energy: -154.378455 where: bonds (distance) C4'-P energy: -35.811 bonds (distance) P-C4' energy: -48.938 flat angles C4'-P-C4' energy: -42.872 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -9.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -980.150631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.150631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.150631 (E_RNA) where: Base-Base interactions energy: -675.475 where: short stacking energy: -309.532 Base-Backbone interact. energy: -2.419 local terms energy: -302.256533 where: bonds (distance) C4'-P energy: -59.177 bonds (distance) P-C4' energy: -54.929 flat angles C4'-P-C4' energy: -60.272 flat angles P-C4'-P energy: -40.270 tors. eta vs tors. theta energy: -87.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -920.698021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.698021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.698021 (E_RNA) where: Base-Base interactions energy: -635.829 where: short stacking energy: -269.679 Base-Backbone interact. energy: -0.869 local terms energy: -283.999514 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -53.165 flat angles C4'-P-C4' energy: -63.169 flat angles P-C4'-P energy: -42.710 tors. eta vs tors. theta energy: -78.873 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: 245 Temperature: 1.000000 Total energy: -894.988532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.988532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.988532 (E_RNA) where: Base-Base interactions energy: -624.638 where: short stacking energy: -271.510 Base-Backbone interact. energy: 0.464 local terms energy: -270.814461 where: bonds (distance) C4'-P energy: -53.815 bonds (distance) P-C4' energy: -48.216 flat angles C4'-P-C4' energy: -57.654 flat angles P-C4'-P energy: -41.735 tors. eta vs tors. theta energy: -69.395 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: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -892.850556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.850556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.850556 (E_RNA) where: Base-Base interactions energy: -617.243 where: short stacking energy: -291.582 Base-Backbone interact. energy: -0.860 local terms energy: -274.747233 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -48.020 flat angles C4'-P-C4' energy: -60.084 flat angles P-C4'-P energy: -40.990 tors. eta vs tors. theta energy: -85.659 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: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -799.581857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.581857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.581857 (E_RNA) where: Base-Base interactions energy: -553.717 where: short stacking energy: -230.933 Base-Backbone interact. energy: -0.733 local terms energy: -245.131916 where: bonds (distance) C4'-P energy: -55.271 bonds (distance) P-C4' energy: -49.412 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -58.158 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: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -775.237000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.237000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.237000 (E_RNA) where: Base-Base interactions energy: -537.150 where: short stacking energy: -238.677 Base-Backbone interact. energy: -2.090 local terms energy: -235.997041 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -49.788 flat angles C4'-P-C4' energy: -54.718 flat angles P-C4'-P energy: -29.903 tors. eta vs tors. theta energy: -62.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -671.271865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.271865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.271865 (E_RNA) where: Base-Base interactions energy: -442.838 where: short stacking energy: -197.726 Base-Backbone interact. energy: -0.370 local terms energy: -228.063979 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -57.425 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -49.542 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: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -580.702750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.702750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.702750 (E_RNA) where: Base-Base interactions energy: -360.066 where: short stacking energy: -172.114 Base-Backbone interact. energy: -0.460 local terms energy: -220.176829 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -49.524 flat angles C4'-P-C4' energy: -52.247 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -41.399 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: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -488.791085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.791085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.791085 (E_RNA) where: Base-Base interactions energy: -292.617 where: short stacking energy: -132.389 Base-Backbone interact. energy: 1.103 local terms energy: -197.276774 where: bonds (distance) C4'-P energy: -56.535 bonds (distance) P-C4' energy: -48.514 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -31.249 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: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -331.292874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.292874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.292874 (E_RNA) where: Base-Base interactions energy: -173.741 where: short stacking energy: -107.555 Base-Backbone interact. energy: -1.521 local terms energy: -156.030719 where: bonds (distance) C4'-P energy: -49.730 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -10.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -979.762768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.762768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.762768 (E_RNA) where: Base-Base interactions energy: -676.549 where: short stacking energy: -300.234 Base-Backbone interact. energy: -1.929 local terms energy: -301.284894 where: bonds (distance) C4'-P energy: -54.890 bonds (distance) P-C4' energy: -52.174 flat angles C4'-P-C4' energy: -62.322 flat angles P-C4'-P energy: -45.923 tors. eta vs tors. theta energy: -85.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -927.302798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.302798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.302798 (E_RNA) where: Base-Base interactions energy: -641.784 where: short stacking energy: -268.393 Base-Backbone interact. energy: -2.343 local terms energy: -283.176075 where: bonds (distance) C4'-P energy: -50.215 bonds (distance) P-C4' energy: -54.838 flat angles C4'-P-C4' energy: -56.642 flat angles P-C4'-P energy: -43.189 tors. eta vs tors. theta energy: -78.292 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: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -895.271511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.271511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.271511 (E_RNA) where: Base-Base interactions energy: -604.739 where: short stacking energy: -279.467 Base-Backbone interact. energy: -0.120 local terms energy: -290.412089 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -55.143 flat angles C4'-P-C4' energy: -61.667 flat angles P-C4'-P energy: -43.624 tors. eta vs tors. theta energy: -85.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -879.784923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.784923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.784923 (E_RNA) where: Base-Base interactions energy: -619.191 where: short stacking energy: -263.139 Base-Backbone interact. energy: -1.341 local terms energy: -259.252905 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -57.276 flat angles P-C4'-P energy: -36.661 tors. eta vs tors. theta energy: -70.378 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: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -786.390343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.390343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.390343 (E_RNA) where: Base-Base interactions energy: -541.218 where: short stacking energy: -236.304 Base-Backbone interact. energy: -1.735 local terms energy: -243.437767 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -57.570 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -60.481 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: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -764.715535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.715535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.715535 (E_RNA) where: Base-Base interactions energy: -509.949 where: short stacking energy: -212.024 Base-Backbone interact. energy: -1.177 local terms energy: -253.589162 where: bonds (distance) C4'-P energy: -46.627 bonds (distance) P-C4' energy: -57.408 flat angles C4'-P-C4' energy: -49.551 flat angles P-C4'-P energy: -41.837 tors. eta vs tors. theta energy: -58.166 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: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -618.427003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.427003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.427003 (E_RNA) where: Base-Base interactions energy: -408.801 where: short stacking energy: -191.437 Base-Backbone interact. energy: -0.931 local terms energy: -208.695036 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -50.579 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -38.327 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: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -614.117724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.117724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.117724 (E_RNA) where: Base-Base interactions energy: -388.049 where: short stacking energy: -186.541 Base-Backbone interact. energy: 2.989 local terms energy: -229.057370 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -49.490 flat angles C4'-P-C4' energy: -53.974 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -45.382 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: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -475.605869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.605869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.605869 (E_RNA) where: Base-Base interactions energy: -306.732 where: short stacking energy: -133.881 Base-Backbone interact. energy: -1.034 local terms energy: -167.839530 where: bonds (distance) C4'-P energy: -44.439 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -39.794 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -19.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -342.941238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.941238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.941238 (E_RNA) where: Base-Base interactions energy: -192.624 where: short stacking energy: -104.333 Base-Backbone interact. energy: 0.651 local terms energy: -150.968441 where: bonds (distance) C4'-P energy: -33.922 bonds (distance) P-C4' energy: -46.891 flat angles C4'-P-C4' energy: -40.241 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -4.089 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: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -981.212592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.212592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.212592 (E_RNA) where: Base-Base interactions energy: -685.519 where: short stacking energy: -295.376 Base-Backbone interact. energy: -0.596 local terms energy: -295.097710 where: bonds (distance) C4'-P energy: -57.153 bonds (distance) P-C4' energy: -50.816 flat angles C4'-P-C4' energy: -65.897 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -81.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -904.884178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.884178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.884178 (E_RNA) where: Base-Base interactions energy: -622.781 where: short stacking energy: -259.509 Base-Backbone interact. energy: -1.832 local terms energy: -280.271063 where: bonds (distance) C4'-P energy: -50.580 bonds (distance) P-C4' energy: -50.246 flat angles C4'-P-C4' energy: -59.502 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -81.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -887.666185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.666185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.666185 (E_RNA) where: Base-Base interactions energy: -606.968 where: short stacking energy: -283.205 Base-Backbone interact. energy: -1.483 local terms energy: -279.215733 where: bonds (distance) C4'-P energy: -48.917 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -61.367 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -83.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -877.108173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.108173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.108173 (E_RNA) where: Base-Base interactions energy: -618.256 where: short stacking energy: -268.111 Base-Backbone interact. energy: 3.651 local terms energy: -262.503159 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -47.523 flat angles C4'-P-C4' energy: -57.187 flat angles P-C4'-P energy: -39.497 tors. eta vs tors. theta energy: -76.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -757.919758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.919758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.919758 (E_RNA) where: Base-Base interactions energy: -507.041 where: short stacking energy: -222.663 Base-Backbone interact. energy: 0.663 local terms energy: -251.541693 where: bonds (distance) C4'-P energy: -54.721 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -55.273 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -58.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -784.233666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.233666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.233666 (E_RNA) where: Base-Base interactions energy: -537.968 where: short stacking energy: -229.774 Base-Backbone interact. energy: -1.895 local terms energy: -244.370861 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -53.001 flat angles P-C4'-P energy: -39.839 tors. eta vs tors. theta energy: -63.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -663.891195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.891195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.891195 (E_RNA) where: Base-Base interactions energy: -451.618 where: short stacking energy: -192.624 Base-Backbone interact. energy: -1.978 local terms energy: -210.294889 where: bonds (distance) C4'-P energy: -48.726 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -47.554 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -39.300 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: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -580.610518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.610518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.610518 (E_RNA) where: Base-Base interactions energy: -363.753 where: short stacking energy: -169.004 Base-Backbone interact. energy: -0.678 local terms energy: -216.179464 where: bonds (distance) C4'-P energy: -41.530 bonds (distance) P-C4' energy: -53.523 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -512.567665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.567665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.567665 (E_RNA) where: Base-Base interactions energy: -335.038 where: short stacking energy: -152.936 Base-Backbone interact. energy: -0.849 local terms energy: -176.681336 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -37.259 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -31.386 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: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -330.828105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.828105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.828105 (E_RNA) where: Base-Base interactions energy: -178.567 where: short stacking energy: -108.495 Base-Backbone interact. energy: 0.274 local terms energy: -152.534531 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -5.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -985.130502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.130502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.130502 (E_RNA) where: Base-Base interactions energy: -688.052 where: short stacking energy: -307.709 Base-Backbone interact. energy: -0.616 local terms energy: -296.462989 where: bonds (distance) C4'-P energy: -53.729 bonds (distance) P-C4' energy: -54.819 flat angles C4'-P-C4' energy: -55.262 flat angles P-C4'-P energy: -43.338 tors. eta vs tors. theta energy: -89.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -921.943825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.943825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.943825 (E_RNA) where: Base-Base interactions energy: -654.000 where: short stacking energy: -270.396 Base-Backbone interact. energy: -0.387 local terms energy: -267.556761 where: bonds (distance) C4'-P energy: -59.221 bonds (distance) P-C4' energy: -44.585 flat angles C4'-P-C4' energy: -52.387 flat angles P-C4'-P energy: -36.645 tors. eta vs tors. theta energy: -74.719 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: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -883.225579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.225579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.225579 (E_RNA) where: Base-Base interactions energy: -605.737 where: short stacking energy: -282.439 Base-Backbone interact. energy: -0.131 local terms energy: -277.357840 where: bonds (distance) C4'-P energy: -48.821 bonds (distance) P-C4' energy: -55.040 flat angles C4'-P-C4' energy: -59.559 flat angles P-C4'-P energy: -40.241 tors. eta vs tors. theta energy: -73.697 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: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -835.525388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.525388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.525388 (E_RNA) where: Base-Base interactions energy: -577.746 where: short stacking energy: -253.310 Base-Backbone interact. energy: 0.826 local terms energy: -258.605394 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -57.277 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -74.782 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: 248 Temperature: 1.100000 Total energy: -797.848116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.848116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.848116 (E_RNA) where: Base-Base interactions energy: -550.524 where: short stacking energy: -238.448 Base-Backbone interact. energy: -0.988 local terms energy: -246.336472 where: bonds (distance) C4'-P energy: -50.203 bonds (distance) P-C4' energy: -50.705 flat angles C4'-P-C4' energy: -50.950 flat angles P-C4'-P energy: -32.719 tors. eta vs tors. theta energy: -61.760 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: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -789.884960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.884960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.884960 (E_RNA) where: Base-Base interactions energy: -554.431 where: short stacking energy: -238.481 Base-Backbone interact. energy: -0.850 local terms energy: -234.604402 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -47.886 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -59.860 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: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -683.407436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.407436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.407436 (E_RNA) where: Base-Base interactions energy: -437.166 where: short stacking energy: -185.054 Base-Backbone interact. energy: -0.046 local terms energy: -246.195201 where: bonds (distance) C4'-P energy: -48.768 bonds (distance) P-C4' energy: -53.096 flat angles C4'-P-C4' energy: -59.616 flat angles P-C4'-P energy: -38.221 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -553.843753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.843753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.843753 (E_RNA) where: Base-Base interactions energy: -354.902 where: short stacking energy: -167.473 Base-Backbone interact. energy: -0.012 local terms energy: -198.929892 where: bonds (distance) C4'-P energy: -49.011 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -50.236 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -28.957 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: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -458.315855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.315855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.315855 (E_RNA) where: Base-Base interactions energy: -284.270 where: short stacking energy: -123.652 Base-Backbone interact. energy: -2.516 local terms energy: -171.530575 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -49.391 flat angles C4'-P-C4' energy: -50.156 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -10.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -309.918495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.918495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.918495 (E_RNA) where: Base-Base interactions energy: -166.909 where: short stacking energy: -85.473 Base-Backbone interact. energy: -1.290 local terms energy: -141.719265 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -52.370 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -4.748 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: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -968.359562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.359562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.359562 (E_RNA) where: Base-Base interactions energy: -672.382 where: short stacking energy: -298.841 Base-Backbone interact. energy: 0.106 local terms energy: -296.083667 where: bonds (distance) C4'-P energy: -47.927 bonds (distance) P-C4' energy: -50.802 flat angles C4'-P-C4' energy: -69.506 flat angles P-C4'-P energy: -44.588 tors. eta vs tors. theta energy: -83.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -925.188724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.188724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.188724 (E_RNA) where: Base-Base interactions energy: -644.380 where: short stacking energy: -263.590 Base-Backbone interact. energy: -2.211 local terms energy: -278.597248 where: bonds (distance) C4'-P energy: -53.872 bonds (distance) P-C4' energy: -52.100 flat angles C4'-P-C4' energy: -54.587 flat angles P-C4'-P energy: -39.295 tors. eta vs tors. theta energy: -78.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -904.789103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.789103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.789103 (E_RNA) where: Base-Base interactions energy: -617.505 where: short stacking energy: -292.991 Base-Backbone interact. energy: -0.196 local terms energy: -287.088258 where: bonds (distance) C4'-P energy: -52.625 bonds (distance) P-C4' energy: -49.948 flat angles C4'-P-C4' energy: -59.722 flat angles P-C4'-P energy: -42.260 tors. eta vs tors. theta energy: -82.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -850.981404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.981404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.981404 (E_RNA) where: Base-Base interactions energy: -582.258 where: short stacking energy: -265.222 Base-Backbone interact. energy: 0.305 local terms energy: -269.028539 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -59.575 flat angles P-C4'-P energy: -40.218 tors. eta vs tors. theta energy: -77.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -803.321474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.321474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.321474 (E_RNA) where: Base-Base interactions energy: -566.076 where: short stacking energy: -246.358 Base-Backbone interact. energy: -1.823 local terms energy: -235.421897 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -50.164 flat angles C4'-P-C4' energy: -46.246 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -57.034 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: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -743.004417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.004417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.004417 (E_RNA) where: Base-Base interactions energy: -507.749 where: short stacking energy: -209.848 Base-Backbone interact. energy: -0.853 local terms energy: -234.403194 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -53.409 flat angles C4'-P-C4' energy: -53.621 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -697.110975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.110975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.110975 (E_RNA) where: Base-Base interactions energy: -461.788 where: short stacking energy: -211.770 Base-Backbone interact. energy: -0.238 local terms energy: -235.084703 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -53.988 flat angles C4'-P-C4' energy: -51.447 flat angles P-C4'-P energy: -38.940 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -540.406471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.406471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.406471 (E_RNA) where: Base-Base interactions energy: -346.318 where: short stacking energy: -162.403 Base-Backbone interact. energy: -0.998 local terms energy: -193.090391 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -35.764 flat angles C4'-P-C4' energy: -50.251 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -28.500 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: 249 Temperature: 1.300000 Total energy: -548.437146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.437146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.437146 (E_RNA) where: Base-Base interactions energy: -355.375 where: short stacking energy: -151.539 Base-Backbone interact. energy: 0.997 local terms energy: -194.059084 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -40.050 flat angles C4'-P-C4' energy: -48.842 flat angles P-C4'-P energy: -36.112 tors. eta vs tors. theta energy: -33.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -311.461676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.461676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.461676 (E_RNA) where: Base-Base interactions energy: -141.083 where: short stacking energy: -88.438 Base-Backbone interact. energy: -0.825 local terms energy: -169.553475 where: bonds (distance) C4'-P energy: -46.012 bonds (distance) P-C4' energy: -53.999 flat angles C4'-P-C4' energy: -39.478 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -2.496 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: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -980.005603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.005603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.005603 (E_RNA) where: Base-Base interactions energy: -685.082 where: short stacking energy: -304.523 Base-Backbone interact. energy: -0.087 local terms energy: -294.836664 where: bonds (distance) C4'-P energy: -56.368 bonds (distance) P-C4' energy: -51.522 flat angles C4'-P-C4' energy: -60.767 flat angles P-C4'-P energy: -40.310 tors. eta vs tors. theta energy: -85.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -912.865068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.865068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.865068 (E_RNA) where: Base-Base interactions energy: -644.361 where: short stacking energy: -264.459 Base-Backbone interact. energy: -2.990 local terms energy: -265.514629 where: bonds (distance) C4'-P energy: -48.747 bonds (distance) P-C4' energy: -48.521 flat angles C4'-P-C4' energy: -59.190 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -73.809 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: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -929.633544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.633544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.633544 (E_RNA) where: Base-Base interactions energy: -637.284 where: short stacking energy: -301.586 Base-Backbone interact. energy: 1.378 local terms energy: -293.727981 where: bonds (distance) C4'-P energy: -57.343 bonds (distance) P-C4' energy: -45.748 flat angles C4'-P-C4' energy: -58.726 flat angles P-C4'-P energy: -45.425 tors. eta vs tors. theta energy: -86.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -849.452529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.452529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.452529 (E_RNA) where: Base-Base interactions energy: -574.532 where: short stacking energy: -274.784 Base-Backbone interact. energy: -1.354 local terms energy: -273.565928 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -45.090 flat angles C4'-P-C4' energy: -61.730 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -79.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -816.862853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.862853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.862853 (E_RNA) where: Base-Base interactions energy: -572.691 where: short stacking energy: -248.284 Base-Backbone interact. energy: 0.485 local terms energy: -244.657060 where: bonds (distance) C4'-P energy: -44.074 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -56.239 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -59.493 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: 250 Temperature: 1.150000 Total energy: -742.586258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.586258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.586258 (E_RNA) where: Base-Base interactions energy: -517.118 where: short stacking energy: -214.565 Base-Backbone interact. energy: -1.319 local terms energy: -224.149228 where: bonds (distance) C4'-P energy: -50.411 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -52.916 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -46.999 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: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -719.791574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.791574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.791574 (E_RNA) where: Base-Base interactions energy: -506.917 where: short stacking energy: -206.524 Base-Backbone interact. energy: -2.074 local terms energy: -210.800932 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -54.113 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -569.704156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.704156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.704156 (E_RNA) where: Base-Base interactions energy: -376.182 where: short stacking energy: -173.304 Base-Backbone interact. energy: -0.418 local terms energy: -193.104079 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -43.817 flat angles C4'-P-C4' energy: -45.505 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -34.294 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: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -462.364237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.364237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.364237 (E_RNA) where: Base-Base interactions energy: -279.270 where: short stacking energy: -131.286 Base-Backbone interact. energy: -1.848 local terms energy: -181.246029 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -30.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -350.184877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.184877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.184877 (E_RNA) where: Base-Base interactions energy: -184.821 where: short stacking energy: -104.113 Base-Backbone interact. energy: 0.498 local terms energy: -165.861379 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -51.070 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -18.638 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: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -985.889929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.889929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.889929 (E_RNA) where: Base-Base interactions energy: -696.369 where: short stacking energy: -302.777 Base-Backbone interact. energy: -0.377 local terms energy: -289.144402 where: bonds (distance) C4'-P energy: -50.405 bonds (distance) P-C4' energy: -51.532 flat angles C4'-P-C4' energy: -61.099 flat angles P-C4'-P energy: -41.761 tors. eta vs tors. theta energy: -84.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -944.270787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.270787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.270787 (E_RNA) where: Base-Base interactions energy: -654.169 where: short stacking energy: -301.344 Base-Backbone interact. energy: -1.629 local terms energy: -288.472711 where: bonds (distance) C4'-P energy: -48.727 bonds (distance) P-C4' energy: -51.706 flat angles C4'-P-C4' energy: -52.164 flat angles P-C4'-P energy: -44.557 tors. eta vs tors. theta energy: -91.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -909.280884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.280884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.280884 (E_RNA) where: Base-Base interactions energy: -621.138 where: short stacking energy: -264.110 Base-Backbone interact. energy: -1.265 local terms energy: -286.877739 where: bonds (distance) C4'-P energy: -56.562 bonds (distance) P-C4' energy: -58.019 flat angles C4'-P-C4' energy: -54.132 flat angles P-C4'-P energy: -39.572 tors. eta vs tors. theta energy: -78.592 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: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -820.805438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.805438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.805438 (E_RNA) where: Base-Base interactions energy: -556.438 where: short stacking energy: -254.376 Base-Backbone interact. energy: -0.438 local terms energy: -263.929128 where: bonds (distance) C4'-P energy: -55.809 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -56.427 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -75.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -811.161802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.161802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.161802 (E_RNA) where: Base-Base interactions energy: -553.755 where: short stacking energy: -255.692 Base-Backbone interact. energy: -0.474 local terms energy: -256.933773 where: bonds (distance) C4'-P energy: -49.748 bonds (distance) P-C4' energy: -49.816 flat angles C4'-P-C4' energy: -56.563 flat angles P-C4'-P energy: -36.933 tors. eta vs tors. theta energy: -63.873 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: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -748.572349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.572349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.572349 (E_RNA) where: Base-Base interactions energy: -518.087 where: short stacking energy: -214.847 Base-Backbone interact. energy: -1.585 local terms energy: -228.900769 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -52.843 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -57.805 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: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -716.529225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.529225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.529225 (E_RNA) where: Base-Base interactions energy: -486.519 where: short stacking energy: -216.427 Base-Backbone interact. energy: -1.835 local terms energy: -228.174380 where: bonds (distance) C4'-P energy: -51.814 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -48.829 flat angles P-C4'-P energy: -36.985 tors. eta vs tors. theta energy: -46.749 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: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -573.322093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.322093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.322093 (E_RNA) where: Base-Base interactions energy: -364.306 where: short stacking energy: -179.546 Base-Backbone interact. energy: -0.592 local terms energy: -208.424551 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -50.451 flat angles C4'-P-C4' energy: -44.455 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -40.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -489.379562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.379562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.379562 (E_RNA) where: Base-Base interactions energy: -312.245 where: short stacking energy: -143.926 Base-Backbone interact. energy: 2.199 local terms energy: -179.333459 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -26.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -371.219291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.219291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.219291 (E_RNA) where: Base-Base interactions energy: -229.430 where: short stacking energy: -124.524 Base-Backbone interact. energy: -0.968 local terms energy: -140.821196 where: bonds (distance) C4'-P energy: -42.266 bonds (distance) P-C4' energy: -42.493 flat angles C4'-P-C4' energy: -50.950 flat angles P-C4'-P energy: -6.027 tors. eta vs tors. theta energy: 0.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -953.418134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.418134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.418134 (E_RNA) where: Base-Base interactions energy: -649.836 where: short stacking energy: -284.677 Base-Backbone interact. energy: -2.056 local terms energy: -301.526518 where: bonds (distance) C4'-P energy: -54.487 bonds (distance) P-C4' energy: -56.951 flat angles C4'-P-C4' energy: -63.717 flat angles P-C4'-P energy: -44.895 tors. eta vs tors. theta energy: -81.478 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: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -965.811032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.811032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.811032 (E_RNA) where: Base-Base interactions energy: -668.367 where: short stacking energy: -292.542 Base-Backbone interact. energy: -0.464 local terms energy: -296.979178 where: bonds (distance) C4'-P energy: -52.356 bonds (distance) P-C4' energy: -53.703 flat angles C4'-P-C4' energy: -68.037 flat angles P-C4'-P energy: -43.050 tors. eta vs tors. theta energy: -79.833 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: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -920.534460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.534460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.534460 (E_RNA) where: Base-Base interactions energy: -641.025 where: short stacking energy: -275.480 Base-Backbone interact. energy: -1.419 local terms energy: -278.090927 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -56.462 flat angles C4'-P-C4' energy: -51.588 flat angles P-C4'-P energy: -40.248 tors. eta vs tors. theta energy: -84.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -806.341961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.341961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.341961 (E_RNA) where: Base-Base interactions energy: -537.982 where: short stacking energy: -232.048 Base-Backbone interact. energy: -0.540 local terms energy: -267.819798 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -53.807 flat angles C4'-P-C4' energy: -56.474 flat angles P-C4'-P energy: -47.195 tors. eta vs tors. theta energy: -67.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -831.860053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.860053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.860053 (E_RNA) where: Base-Base interactions energy: -552.329 where: short stacking energy: -252.625 Base-Backbone interact. energy: -1.118 local terms energy: -278.412549 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -55.543 flat angles C4'-P-C4' energy: -62.461 flat angles P-C4'-P energy: -41.752 tors. eta vs tors. theta energy: -75.980 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: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -737.793976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.793976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.793976 (E_RNA) where: Base-Base interactions energy: -509.574 where: short stacking energy: -223.645 Base-Backbone interact. energy: -0.540 local terms energy: -227.680371 where: bonds (distance) C4'-P energy: -52.623 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -45.590 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -56.293 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: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -683.036768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.036768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.036768 (E_RNA) where: Base-Base interactions energy: -442.636 where: short stacking energy: -194.554 Base-Backbone interact. energy: -0.732 local terms energy: -239.668396 where: bonds (distance) C4'-P energy: -45.487 bonds (distance) P-C4' energy: -51.843 flat angles C4'-P-C4' energy: -51.236 flat angles P-C4'-P energy: -33.995 tors. eta vs tors. theta energy: -57.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -527.444314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.444314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.444314 (E_RNA) where: Base-Base interactions energy: -345.168 where: short stacking energy: -153.140 Base-Backbone interact. energy: 5.263 local terms energy: -187.540076 where: bonds (distance) C4'-P energy: -48.648 bonds (distance) P-C4' energy: -51.361 flat angles C4'-P-C4' energy: -45.386 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -21.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -497.650958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.650958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.650958 (E_RNA) where: Base-Base interactions energy: -333.164 where: short stacking energy: -154.430 Base-Backbone interact. energy: -1.587 local terms energy: -162.900060 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -48.821 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -31.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -328.026731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.026731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.026731 (E_RNA) where: Base-Base interactions energy: -186.171 where: short stacking energy: -94.321 Base-Backbone interact. energy: -0.827 local terms energy: -141.027873 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -36.755 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: 0.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -942.277121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.277121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.277121 (E_RNA) where: Base-Base interactions energy: -659.245 where: short stacking energy: -314.960 Base-Backbone interact. energy: -0.718 local terms energy: -282.314281 where: bonds (distance) C4'-P energy: -46.719 bonds (distance) P-C4' energy: -53.193 flat angles C4'-P-C4' energy: -59.850 flat angles P-C4'-P energy: -39.659 tors. eta vs tors. theta energy: -82.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -969.445221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.445221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.445221 (E_RNA) where: Base-Base interactions energy: -667.647 where: short stacking energy: -297.542 Base-Backbone interact. energy: -0.403 local terms energy: -301.395574 where: bonds (distance) C4'-P energy: -46.770 bonds (distance) P-C4' energy: -57.149 flat angles C4'-P-C4' energy: -64.162 flat angles P-C4'-P energy: -45.680 tors. eta vs tors. theta energy: -87.635 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: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -895.653984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.653984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.653984 (E_RNA) where: Base-Base interactions energy: -635.974 where: short stacking energy: -271.898 Base-Backbone interact. energy: -2.235 local terms energy: -257.445079 where: bonds (distance) C4'-P energy: -47.913 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -56.529 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -80.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -851.522808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.522808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.522808 (E_RNA) where: Base-Base interactions energy: -575.227 where: short stacking energy: -269.184 Base-Backbone interact. energy: -0.957 local terms energy: -275.338600 where: bonds (distance) C4'-P energy: -49.855 bonds (distance) P-C4' energy: -54.244 flat angles C4'-P-C4' energy: -60.656 flat angles P-C4'-P energy: -37.928 tors. eta vs tors. theta energy: -72.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -820.427145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.427145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.427145 (E_RNA) where: Base-Base interactions energy: -579.420 where: short stacking energy: -241.031 Base-Backbone interact. energy: -0.974 local terms energy: -240.032948 where: bonds (distance) C4'-P energy: -49.555 bonds (distance) P-C4' energy: -47.410 flat angles C4'-P-C4' energy: -50.214 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -59.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -758.781838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.781838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.781838 (E_RNA) where: Base-Base interactions energy: -520.729 where: short stacking energy: -223.447 Base-Backbone interact. energy: -0.252 local terms energy: -237.801430 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -56.715 flat angles P-C4'-P energy: -40.872 tors. eta vs tors. theta energy: -54.327 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: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -732.741832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.741832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.741832 (E_RNA) where: Base-Base interactions energy: -485.605 where: short stacking energy: -216.940 Base-Backbone interact. energy: -0.313 local terms energy: -246.823872 where: bonds (distance) C4'-P energy: -53.239 bonds (distance) P-C4' energy: -52.529 flat angles C4'-P-C4' energy: -51.380 flat angles P-C4'-P energy: -39.742 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -550.128113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.128113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.128113 (E_RNA) where: Base-Base interactions energy: -339.657 where: short stacking energy: -161.699 Base-Backbone interact. energy: 0.856 local terms energy: -211.327005 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -50.705 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -42.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -540.901806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.901806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.901806 (E_RNA) where: Base-Base interactions energy: -347.648 where: short stacking energy: -168.593 Base-Backbone interact. energy: -0.749 local terms energy: -192.505270 where: bonds (distance) C4'-P energy: -41.334 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -42.161 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -34.053 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: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -301.065318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.065318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.065318 (E_RNA) where: Base-Base interactions energy: -150.037 where: short stacking energy: -79.837 Base-Backbone interact. energy: 0.089 local terms energy: -151.117148 where: bonds (distance) C4'-P energy: -47.481 bonds (distance) P-C4' energy: -52.748 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: 5.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -990.457236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.457236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.457236 (E_RNA) where: Base-Base interactions energy: -686.375 where: short stacking energy: -301.346 Base-Backbone interact. energy: -0.590 local terms energy: -303.492668 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -55.243 flat angles C4'-P-C4' energy: -62.013 flat angles P-C4'-P energy: -47.891 tors. eta vs tors. theta energy: -90.072 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: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -936.120813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.120813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.120813 (E_RNA) where: Base-Base interactions energy: -634.311 where: short stacking energy: -291.061 Base-Backbone interact. energy: 0.080 local terms energy: -301.888955 where: bonds (distance) C4'-P energy: -52.689 bonds (distance) P-C4' energy: -52.955 flat angles C4'-P-C4' energy: -61.089 flat angles P-C4'-P energy: -49.782 tors. eta vs tors. theta energy: -85.375 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: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -849.789332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.789332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.789332 (E_RNA) where: Base-Base interactions energy: -564.982 where: short stacking energy: -262.156 Base-Backbone interact. energy: -0.927 local terms energy: -283.880403 where: bonds (distance) C4'-P energy: -56.602 bonds (distance) P-C4' energy: -56.008 flat angles C4'-P-C4' energy: -56.895 flat angles P-C4'-P energy: -39.175 tors. eta vs tors. theta energy: -75.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -858.025936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.025936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.025936 (E_RNA) where: Base-Base interactions energy: -600.768 where: short stacking energy: -248.679 Base-Backbone interact. energy: -1.104 local terms energy: -256.154059 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -50.225 flat angles C4'-P-C4' energy: -49.545 flat angles P-C4'-P energy: -40.512 tors. eta vs tors. theta energy: -70.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -799.044862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.044862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.044862 (E_RNA) where: Base-Base interactions energy: -540.483 where: short stacking energy: -235.557 Base-Backbone interact. energy: -0.435 local terms energy: -258.126893 where: bonds (distance) C4'-P energy: -56.755 bonds (distance) P-C4' energy: -50.709 flat angles C4'-P-C4' energy: -48.821 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -70.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -811.954847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.954847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.954847 (E_RNA) where: Base-Base interactions energy: -558.257 where: short stacking energy: -233.379 Base-Backbone interact. energy: -1.214 local terms energy: -252.484426 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -52.498 flat angles C4'-P-C4' energy: -56.575 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -67.151 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: 254 Temperature: 1.200000 Total energy: -740.284779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.284779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.284779 (E_RNA) where: Base-Base interactions energy: -494.147 where: short stacking energy: -218.166 Base-Backbone interact. energy: -1.298 local terms energy: -244.839840 where: bonds (distance) C4'-P energy: -59.650 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -43.337 tors. eta vs tors. theta energy: -46.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -589.208565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.208565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.208565 (E_RNA) where: Base-Base interactions energy: -378.891 where: short stacking energy: -166.359 Base-Backbone interact. energy: -0.902 local terms energy: -209.415830 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -59.585 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -35.941 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: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -525.156242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.156242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.156242 (E_RNA) where: Base-Base interactions energy: -351.505 where: short stacking energy: -163.022 Base-Backbone interact. energy: -0.744 local terms energy: -172.907598 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -22.979 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: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -355.756267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.756267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.756267 (E_RNA) where: Base-Base interactions energy: -192.477 where: short stacking energy: -101.763 Base-Backbone interact. energy: -0.110 local terms energy: -163.170251 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -42.999 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -6.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -992.059108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.059108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.059108 (E_RNA) where: Base-Base interactions energy: -690.601 where: short stacking energy: -303.055 Base-Backbone interact. energy: -0.305 local terms energy: -301.152384 where: bonds (distance) C4'-P energy: -57.879 bonds (distance) P-C4' energy: -56.901 flat angles C4'-P-C4' energy: -66.117 flat angles P-C4'-P energy: -38.256 tors. eta vs tors. theta energy: -82.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -933.314265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.314265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.314265 (E_RNA) where: Base-Base interactions energy: -646.166 where: short stacking energy: -289.634 Base-Backbone interact. energy: 4.780 local terms energy: -291.928005 where: bonds (distance) C4'-P energy: -50.650 bonds (distance) P-C4' energy: -59.020 flat angles C4'-P-C4' energy: -53.790 flat angles P-C4'-P energy: -45.810 tors. eta vs tors. theta energy: -82.657 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: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -833.585102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.585102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.585102 (E_RNA) where: Base-Base interactions energy: -555.148 where: short stacking energy: -255.565 Base-Backbone interact. energy: -0.751 local terms energy: -277.686135 where: bonds (distance) C4'-P energy: -53.817 bonds (distance) P-C4' energy: -53.984 flat angles C4'-P-C4' energy: -59.290 flat angles P-C4'-P energy: -38.460 tors. eta vs tors. theta energy: -72.136 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: 255 Temperature: 1.050000 Total energy: -805.250314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.250314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.250314 (E_RNA) where: Base-Base interactions energy: -558.886 where: short stacking energy: -243.000 Base-Backbone interact. energy: -1.239 local terms energy: -245.125070 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -60.344 flat angles P-C4'-P energy: -39.663 tors. eta vs tors. theta energy: -54.712 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: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -843.304040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.304040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.304040 (E_RNA) where: Base-Base interactions energy: -590.704 where: short stacking energy: -233.831 Base-Backbone interact. energy: -1.721 local terms energy: -250.879971 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -51.121 flat angles C4'-P-C4' energy: -53.729 flat angles P-C4'-P energy: -39.072 tors. eta vs tors. theta energy: -66.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -761.132861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.132861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.132861 (E_RNA) where: Base-Base interactions energy: -527.017 where: short stacking energy: -226.251 Base-Backbone interact. energy: -0.378 local terms energy: -233.738601 where: bonds (distance) C4'-P energy: -48.384 bonds (distance) P-C4' energy: -48.583 flat angles C4'-P-C4' energy: -51.568 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -55.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -732.579487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.579487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.579487 (E_RNA) where: Base-Base interactions energy: -539.901 where: short stacking energy: -211.400 Base-Backbone interact. energy: -1.184 local terms energy: -191.494384 where: bonds (distance) C4'-P energy: -36.344 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -45.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -533.352121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.352121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.352121 (E_RNA) where: Base-Base interactions energy: -338.689 where: short stacking energy: -153.955 Base-Backbone interact. energy: -1.699 local terms energy: -192.963544 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -41.384 flat angles P-C4'-P energy: -31.957 tors. eta vs tors. theta energy: -29.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -468.217304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.217304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.217304 (E_RNA) where: Base-Base interactions energy: -294.237 where: short stacking energy: -147.276 Base-Backbone interact. energy: 3.456 local terms energy: -177.435932 where: bonds (distance) C4'-P energy: -43.860 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -51.420 flat angles P-C4'-P energy: -32.062 tors. eta vs tors. theta energy: -23.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -404.611606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.611606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.611606 (E_RNA) where: Base-Base interactions energy: -214.596 where: short stacking energy: -129.539 Base-Backbone interact. energy: -0.538 local terms energy: -189.477904 where: bonds (distance) C4'-P energy: -51.862 bonds (distance) P-C4' energy: -51.306 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -21.904 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: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -974.657251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.657251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.657251 (E_RNA) where: Base-Base interactions energy: -678.497 where: short stacking energy: -305.610 Base-Backbone interact. energy: -2.616 local terms energy: -293.544255 where: bonds (distance) C4'-P energy: -48.176 bonds (distance) P-C4' energy: -56.949 flat angles C4'-P-C4' energy: -57.047 flat angles P-C4'-P energy: -41.821 tors. eta vs tors. theta energy: -89.551 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: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -926.774452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.774452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.774452 (E_RNA) where: Base-Base interactions energy: -635.034 where: short stacking energy: -287.724 Base-Backbone interact. energy: -1.048 local terms energy: -290.692489 where: bonds (distance) C4'-P energy: -56.972 bonds (distance) P-C4' energy: -49.073 flat angles C4'-P-C4' energy: -59.622 flat angles P-C4'-P energy: -36.123 tors. eta vs tors. theta energy: -88.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -865.760534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.760534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.760534 (E_RNA) where: Base-Base interactions energy: -597.567 where: short stacking energy: -266.917 Base-Backbone interact. energy: -0.353 local terms energy: -267.840274 where: bonds (distance) C4'-P energy: -47.710 bonds (distance) P-C4' energy: -50.431 flat angles C4'-P-C4' energy: -49.504 flat angles P-C4'-P energy: -42.254 tors. eta vs tors. theta energy: -77.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -815.768989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.768989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.768989 (E_RNA) where: Base-Base interactions energy: -559.979 where: short stacking energy: -252.787 Base-Backbone interact. energy: 0.299 local terms energy: -256.088366 where: bonds (distance) C4'-P energy: -45.912 bonds (distance) P-C4' energy: -50.432 flat angles C4'-P-C4' energy: -53.921 flat angles P-C4'-P energy: -35.832 tors. eta vs tors. theta energy: -69.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -836.239316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.239316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.239316 (E_RNA) where: Base-Base interactions energy: -578.913 where: short stacking energy: -255.473 Base-Backbone interact. energy: -1.161 local terms energy: -256.165414 where: bonds (distance) C4'-P energy: -51.587 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -52.527 flat angles P-C4'-P energy: -40.166 tors. eta vs tors. theta energy: -69.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -722.881588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.881588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.881588 (E_RNA) where: Base-Base interactions energy: -488.694 where: short stacking energy: -228.276 Base-Backbone interact. energy: -0.609 local terms energy: -233.577748 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -51.160 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -61.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -743.735037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.735037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.735037 (E_RNA) where: Base-Base interactions energy: -517.496 where: short stacking energy: -209.211 Base-Backbone interact. energy: -0.848 local terms energy: -225.391084 where: bonds (distance) C4'-P energy: -51.163 bonds (distance) P-C4' energy: -44.022 flat angles C4'-P-C4' energy: -45.987 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -52.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -536.807736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.807736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.807736 (E_RNA) where: Base-Base interactions energy: -338.049 where: short stacking energy: -149.686 Base-Backbone interact. energy: -0.030 local terms energy: -198.728166 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -50.184 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -31.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -506.612218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.612218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.612218 (E_RNA) where: Base-Base interactions energy: -321.848 where: short stacking energy: -133.749 Base-Backbone interact. energy: -0.872 local terms energy: -183.891491 where: bonds (distance) C4'-P energy: -47.951 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -41.895 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -29.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -361.817447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.817447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.817447 (E_RNA) where: Base-Base interactions energy: -198.988 where: short stacking energy: -103.149 Base-Backbone interact. energy: 0.586 local terms energy: -163.415321 where: bonds (distance) C4'-P energy: -49.913 bonds (distance) P-C4' energy: -36.996 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -9.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -980.769132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.769132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.769132 (E_RNA) where: Base-Base interactions energy: -681.935 where: short stacking energy: -301.453 Base-Backbone interact. energy: 0.392 local terms energy: -299.226018 where: bonds (distance) C4'-P energy: -57.434 bonds (distance) P-C4' energy: -49.869 flat angles C4'-P-C4' energy: -60.170 flat angles P-C4'-P energy: -44.784 tors. eta vs tors. theta energy: -86.968 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: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -917.093210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.093210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.093210 (E_RNA) where: Base-Base interactions energy: -632.796 where: short stacking energy: -292.727 Base-Backbone interact. energy: -0.112 local terms energy: -284.185255 where: bonds (distance) C4'-P energy: -50.769 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -54.566 flat angles P-C4'-P energy: -43.580 tors. eta vs tors. theta energy: -90.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -864.172076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.172076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.172076 (E_RNA) where: Base-Base interactions energy: -587.003 where: short stacking energy: -264.886 Base-Backbone interact. energy: 1.028 local terms energy: -278.197340 where: bonds (distance) C4'-P energy: -51.296 bonds (distance) P-C4' energy: -49.098 flat angles C4'-P-C4' energy: -59.585 flat angles P-C4'-P energy: -43.838 tors. eta vs tors. theta energy: -74.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -860.335951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.335951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.335951 (E_RNA) where: Base-Base interactions energy: -607.097 where: short stacking energy: -248.242 Base-Backbone interact. energy: -1.340 local terms energy: -251.899071 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -53.075 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -76.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -768.397394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.397394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.397394 (E_RNA) where: Base-Base interactions energy: -515.062 where: short stacking energy: -220.623 Base-Backbone interact. energy: -0.136 local terms energy: -253.198772 where: bonds (distance) C4'-P energy: -51.477 bonds (distance) P-C4' energy: -51.582 flat angles C4'-P-C4' energy: -59.328 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -54.957 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: 257 Temperature: 1.150000 Total energy: -799.328935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.328935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.328935 (E_RNA) where: Base-Base interactions energy: -547.864 where: short stacking energy: -232.130 Base-Backbone interact. energy: -1.140 local terms energy: -250.324942 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -52.584 flat angles P-C4'-P energy: -43.014 tors. eta vs tors. theta energy: -67.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -677.574273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.574273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.574273 (E_RNA) where: Base-Base interactions energy: -465.485 where: short stacking energy: -207.886 Base-Backbone interact. energy: 2.620 local terms energy: -214.709047 where: bonds (distance) C4'-P energy: -48.386 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -36.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -540.610393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.610393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.610393 (E_RNA) where: Base-Base interactions energy: -359.242 where: short stacking energy: -164.230 Base-Backbone interact. energy: -0.910 local terms energy: -180.459013 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -36.984 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: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -521.932214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.932214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.932214 (E_RNA) where: Base-Base interactions energy: -338.573 where: short stacking energy: -154.752 Base-Backbone interact. energy: 1.786 local terms energy: -185.145271 where: bonds (distance) C4'-P energy: -40.685 bonds (distance) P-C4' energy: -47.416 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -36.398 tors. eta vs tors. theta energy: -25.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -324.179690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.179690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.179690 (E_RNA) where: Base-Base interactions energy: -155.879 where: short stacking energy: -89.152 Base-Backbone interact. energy: -0.904 local terms energy: -167.396601 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -41.529 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -7.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -969.026785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.026785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.026785 (E_RNA) where: Base-Base interactions energy: -678.439 where: short stacking energy: -300.376 Base-Backbone interact. energy: -1.165 local terms energy: -289.422791 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -53.358 flat angles C4'-P-C4' energy: -64.728 flat angles P-C4'-P energy: -42.135 tors. eta vs tors. theta energy: -83.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -938.679105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.679105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.679105 (E_RNA) where: Base-Base interactions energy: -644.568 where: short stacking energy: -303.295 Base-Backbone interact. energy: -0.240 local terms energy: -293.871061 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -55.077 flat angles C4'-P-C4' energy: -61.430 flat angles P-C4'-P energy: -47.779 tors. eta vs tors. theta energy: -86.596 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: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -882.507972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.507972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.507972 (E_RNA) where: Base-Base interactions energy: -616.387 where: short stacking energy: -263.948 Base-Backbone interact. energy: -1.760 local terms energy: -264.361285 where: bonds (distance) C4'-P energy: -50.579 bonds (distance) P-C4' energy: -53.404 flat angles C4'-P-C4' energy: -59.209 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -66.457 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: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -843.187242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.187242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.187242 (E_RNA) where: Base-Base interactions energy: -574.882 where: short stacking energy: -276.392 Base-Backbone interact. energy: -1.116 local terms energy: -267.189232 where: bonds (distance) C4'-P energy: -49.413 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -58.605 flat angles P-C4'-P energy: -44.081 tors. eta vs tors. theta energy: -70.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -770.357923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.357923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.357923 (E_RNA) where: Base-Base interactions energy: -529.846 where: short stacking energy: -225.773 Base-Backbone interact. energy: -0.092 local terms energy: -240.420490 where: bonds (distance) C4'-P energy: -49.476 bonds (distance) P-C4' energy: -51.261 flat angles C4'-P-C4' energy: -47.676 flat angles P-C4'-P energy: -40.117 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -785.980349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.980349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.980349 (E_RNA) where: Base-Base interactions energy: -542.558 where: short stacking energy: -227.794 Base-Backbone interact. energy: -1.962 local terms energy: -241.460584 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -50.488 flat angles C4'-P-C4' energy: -54.983 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -58.570 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: 258 Temperature: 1.200000 Total energy: -708.794934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.794934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.794934 (E_RNA) where: Base-Base interactions energy: -479.738 where: short stacking energy: -205.218 Base-Backbone interact. energy: -0.684 local terms energy: -228.373298 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -60.353 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -522.693185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.693185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.693185 (E_RNA) where: Base-Base interactions energy: -311.959 where: short stacking energy: -143.910 Base-Backbone interact. energy: 2.657 local terms energy: -213.391420 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -52.526 flat angles C4'-P-C4' energy: -45.259 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -582.330832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.330832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.330832 (E_RNA) where: Base-Base interactions energy: -386.230 where: short stacking energy: -168.929 Base-Backbone interact. energy: -0.763 local terms energy: -195.338490 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -54.794 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -31.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -335.211716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.211716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.211716 (E_RNA) where: Base-Base interactions energy: -161.275 where: short stacking energy: -96.989 Base-Backbone interact. energy: -0.009 local terms energy: -173.927330 where: bonds (distance) C4'-P energy: -56.076 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -44.813 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -1.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -973.240865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.240865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.240865 (E_RNA) where: Base-Base interactions energy: -676.782 where: short stacking energy: -301.459 Base-Backbone interact. energy: 0.603 local terms energy: -297.061685 where: bonds (distance) C4'-P energy: -54.689 bonds (distance) P-C4' energy: -50.401 flat angles C4'-P-C4' energy: -60.421 flat angles P-C4'-P energy: -43.668 tors. eta vs tors. theta energy: -87.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -918.996813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.996813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.996813 (E_RNA) where: Base-Base interactions energy: -651.256 where: short stacking energy: -271.865 Base-Backbone interact. energy: -3.518 local terms energy: -264.222486 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -54.600 flat angles C4'-P-C4' energy: -53.368 flat angles P-C4'-P energy: -38.452 tors. eta vs tors. theta energy: -71.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -903.207228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.207228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.207228 (E_RNA) where: Base-Base interactions energy: -631.064 where: short stacking energy: -280.558 Base-Backbone interact. energy: -1.441 local terms energy: -270.701607 where: bonds (distance) C4'-P energy: -47.501 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -65.110 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -78.471 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: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -863.745638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.745638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.745638 (E_RNA) where: Base-Base interactions energy: -587.829 where: short stacking energy: -269.798 Base-Backbone interact. energy: -0.688 local terms energy: -275.227755 where: bonds (distance) C4'-P energy: -55.696 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -58.365 flat angles P-C4'-P energy: -42.855 tors. eta vs tors. theta energy: -75.499 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: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -770.071887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.071887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.071887 (E_RNA) where: Base-Base interactions energy: -530.391 where: short stacking energy: -230.266 Base-Backbone interact. energy: 0.221 local terms energy: -239.901812 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -48.799 flat angles C4'-P-C4' energy: -51.719 flat angles P-C4'-P energy: -36.867 tors. eta vs tors. theta energy: -63.136 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: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -801.255498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.255498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.255498 (E_RNA) where: Base-Base interactions energy: -564.080 where: short stacking energy: -245.223 Base-Backbone interact. energy: -1.933 local terms energy: -235.242440 where: bonds (distance) C4'-P energy: -42.559 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -57.067 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -66.496 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: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -687.687744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.687744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.687744 (E_RNA) where: Base-Base interactions energy: -464.118 where: short stacking energy: -190.817 Base-Backbone interact. energy: 2.813 local terms energy: -226.382606 where: bonds (distance) C4'-P energy: -46.626 bonds (distance) P-C4' energy: -56.623 flat angles C4'-P-C4' energy: -45.647 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -564.953591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.953591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.953591 (E_RNA) where: Base-Base interactions energy: -371.982 where: short stacking energy: -150.572 Base-Backbone interact. energy: 0.027 local terms energy: -192.998493 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -32.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -443.692086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.692086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.692086 (E_RNA) where: Base-Base interactions energy: -280.097 where: short stacking energy: -142.581 Base-Backbone interact. energy: 2.530 local terms energy: -166.124896 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -37.259 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -17.415 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: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -337.990723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.990723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.990723 (E_RNA) where: Base-Base interactions energy: -186.353 where: short stacking energy: -103.699 Base-Backbone interact. energy: -0.645 local terms energy: -150.991888 where: bonds (distance) C4'-P energy: -51.101 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -6.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -973.008722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.008722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.008722 (E_RNA) where: Base-Base interactions energy: -670.777 where: short stacking energy: -287.318 Base-Backbone interact. energy: -1.218 local terms energy: -301.013288 where: bonds (distance) C4'-P energy: -54.355 bonds (distance) P-C4' energy: -57.827 flat angles C4'-P-C4' energy: -61.028 flat angles P-C4'-P energy: -44.564 tors. eta vs tors. theta energy: -83.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -915.502047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.502047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.502047 (E_RNA) where: Base-Base interactions energy: -637.239 where: short stacking energy: -269.168 Base-Backbone interact. energy: -0.512 local terms energy: -277.751843 where: bonds (distance) C4'-P energy: -49.262 bonds (distance) P-C4' energy: -51.299 flat angles C4'-P-C4' energy: -56.919 flat angles P-C4'-P energy: -44.202 tors. eta vs tors. theta energy: -76.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -916.154726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.154726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.154726 (E_RNA) where: Base-Base interactions energy: -625.020 where: short stacking energy: -290.150 Base-Backbone interact. energy: 0.309 local terms energy: -291.444206 where: bonds (distance) C4'-P energy: -49.612 bonds (distance) P-C4' energy: -56.199 flat angles C4'-P-C4' energy: -62.830 flat angles P-C4'-P energy: -41.581 tors. eta vs tors. theta energy: -81.221 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: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -857.379059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.379059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.379059 (E_RNA) where: Base-Base interactions energy: -578.755 where: short stacking energy: -262.358 Base-Backbone interact. energy: -0.602 local terms energy: -278.021828 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -58.682 flat angles C4'-P-C4' energy: -58.646 flat angles P-C4'-P energy: -38.811 tors. eta vs tors. theta energy: -76.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -839.520673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.520673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.520673 (E_RNA) where: Base-Base interactions energy: -574.980 where: short stacking energy: -258.827 Base-Backbone interact. energy: -0.952 local terms energy: -263.588928 where: bonds (distance) C4'-P energy: -50.490 bonds (distance) P-C4' energy: -51.173 flat angles C4'-P-C4' energy: -58.801 flat angles P-C4'-P energy: -33.963 tors. eta vs tors. theta energy: -69.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -798.628464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.628464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.628464 (E_RNA) where: Base-Base interactions energy: -548.032 where: short stacking energy: -237.271 Base-Backbone interact. energy: -1.158 local terms energy: -249.438565 where: bonds (distance) C4'-P energy: -54.559 bonds (distance) P-C4' energy: -42.927 flat angles C4'-P-C4' energy: -54.537 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -60.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -660.666045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.666045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.666045 (E_RNA) where: Base-Base interactions energy: -442.128 where: short stacking energy: -181.703 Base-Backbone interact. energy: -0.594 local terms energy: -217.944088 where: bonds (distance) C4'-P energy: -51.538 bonds (distance) P-C4' energy: -55.740 flat angles C4'-P-C4' energy: -51.091 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -557.919379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.919379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.919379 (E_RNA) where: Base-Base interactions energy: -356.390 where: short stacking energy: -157.224 Base-Backbone interact. energy: -0.733 local terms energy: -200.796089 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -28.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -457.392461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.392461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.392461 (E_RNA) where: Base-Base interactions energy: -272.456 where: short stacking energy: -142.144 Base-Backbone interact. energy: -0.245 local terms energy: -184.691522 where: bonds (distance) C4'-P energy: -41.191 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -26.177 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: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -327.586995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.586995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.586995 (E_RNA) where: Base-Base interactions energy: -180.748 where: short stacking energy: -99.506 Base-Backbone interact. energy: 3.834 local terms energy: -150.672412 where: bonds (distance) C4'-P energy: -47.972 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -0.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -964.994630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.994630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.994630 (E_RNA) where: Base-Base interactions energy: -661.529 where: short stacking energy: -298.730 Base-Backbone interact. energy: 1.596 local terms energy: -305.062008 where: bonds (distance) C4'-P energy: -56.916 bonds (distance) P-C4' energy: -56.937 flat angles C4'-P-C4' energy: -63.166 flat angles P-C4'-P energy: -45.597 tors. eta vs tors. theta energy: -82.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -915.199995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.199995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.199995 (E_RNA) where: Base-Base interactions energy: -629.367 where: short stacking energy: -282.294 Base-Backbone interact. energy: -1.008 local terms energy: -284.825195 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -53.314 flat angles C4'-P-C4' energy: -60.292 flat angles P-C4'-P energy: -44.239 tors. eta vs tors. theta energy: -80.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -905.545666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.545666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.545666 (E_RNA) where: Base-Base interactions energy: -628.655 where: short stacking energy: -263.225 Base-Backbone interact. energy: -1.395 local terms energy: -275.495503 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -55.500 flat angles C4'-P-C4' energy: -60.146 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -81.849 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: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -875.898803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.898803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.898803 (E_RNA) where: Base-Base interactions energy: -608.009 where: short stacking energy: -261.498 Base-Backbone interact. energy: -1.333 local terms energy: -266.557319 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -56.943 flat angles C4'-P-C4' energy: -51.898 flat angles P-C4'-P energy: -43.095 tors. eta vs tors. theta energy: -69.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -833.805791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.805791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.805791 (E_RNA) where: Base-Base interactions energy: -578.032 where: short stacking energy: -260.919 Base-Backbone interact. energy: -0.946 local terms energy: -254.827295 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -49.680 flat angles C4'-P-C4' energy: -54.618 flat angles P-C4'-P energy: -35.093 tors. eta vs tors. theta energy: -75.140 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: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -781.283544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.283544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.283544 (E_RNA) where: Base-Base interactions energy: -526.779 where: short stacking energy: -231.204 Base-Backbone interact. energy: -1.932 local terms energy: -252.572380 where: bonds (distance) C4'-P energy: -56.119 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -48.207 flat angles P-C4'-P energy: -38.310 tors. eta vs tors. theta energy: -60.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -620.804887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.804887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.804887 (E_RNA) where: Base-Base interactions energy: -383.825 where: short stacking energy: -189.522 Base-Backbone interact. energy: -2.231 local terms energy: -234.749534 where: bonds (distance) C4'-P energy: -55.264 bonds (distance) P-C4' energy: -53.042 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -40.178 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: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -576.234404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.234404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.234404 (E_RNA) where: Base-Base interactions energy: -381.986 where: short stacking energy: -157.917 Base-Backbone interact. energy: 0.227 local terms energy: -194.475474 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -54.917 flat angles C4'-P-C4' energy: -50.765 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -30.108 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: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -525.606295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.606295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.606295 (E_RNA) where: Base-Base interactions energy: -326.597 where: short stacking energy: -168.961 Base-Backbone interact. energy: -2.148 local terms energy: -196.861186 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -46.809 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -383.668983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.668983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.668983 (E_RNA) where: Base-Base interactions energy: -217.650 where: short stacking energy: -108.228 Base-Backbone interact. energy: -1.681 local terms energy: -164.337767 where: bonds (distance) C4'-P energy: -41.983 bonds (distance) P-C4' energy: -39.411 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -13.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -960.029621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.029621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.029621 (E_RNA) where: Base-Base interactions energy: -663.680 where: short stacking energy: -296.168 Base-Backbone interact. energy: -1.227 local terms energy: -295.122768 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -50.682 flat angles C4'-P-C4' energy: -65.266 flat angles P-C4'-P energy: -43.969 tors. eta vs tors. theta energy: -86.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -927.094390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.094390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.094390 (E_RNA) where: Base-Base interactions energy: -641.941 where: short stacking energy: -278.443 Base-Backbone interact. energy: -0.621 local terms energy: -284.532482 where: bonds (distance) C4'-P energy: -51.097 bonds (distance) P-C4' energy: -56.005 flat angles C4'-P-C4' energy: -62.727 flat angles P-C4'-P energy: -36.499 tors. eta vs tors. theta energy: -78.205 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: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -889.162193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.162193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.162193 (E_RNA) where: Base-Base interactions energy: -617.082 where: short stacking energy: -253.985 Base-Backbone interact. energy: -2.309 local terms energy: -269.770659 where: bonds (distance) C4'-P energy: -51.477 bonds (distance) P-C4' energy: -59.047 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -39.478 tors. eta vs tors. theta energy: -71.661 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: 262 Temperature: 1.050000 Total energy: -862.276771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.276771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.276771 (E_RNA) where: Base-Base interactions energy: -584.233 where: short stacking energy: -246.323 Base-Backbone interact. energy: -3.180 local terms energy: -274.863630 where: bonds (distance) C4'-P energy: -49.960 bonds (distance) P-C4' energy: -51.756 flat angles C4'-P-C4' energy: -59.604 flat angles P-C4'-P energy: -42.449 tors. eta vs tors. theta energy: -71.094 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: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -833.799501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.799501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.799501 (E_RNA) where: Base-Base interactions energy: -567.027 where: short stacking energy: -252.464 Base-Backbone interact. energy: -0.071 local terms energy: -266.701725 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -47.672 flat angles C4'-P-C4' energy: -63.976 flat angles P-C4'-P energy: -30.929 tors. eta vs tors. theta energy: -77.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -734.178771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.178771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.178771 (E_RNA) where: Base-Base interactions energy: -488.670 where: short stacking energy: -217.651 Base-Backbone interact. energy: -0.485 local terms energy: -245.023200 where: bonds (distance) C4'-P energy: -54.506 bonds (distance) P-C4' energy: -49.143 flat angles C4'-P-C4' energy: -53.664 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -60.772 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: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -636.707468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.707468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.707468 (E_RNA) where: Base-Base interactions energy: -419.300 where: short stacking energy: -195.124 Base-Backbone interact. energy: -1.548 local terms energy: -215.859294 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -36.140 flat angles C4'-P-C4' energy: -48.916 flat angles P-C4'-P energy: -38.440 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -571.235973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.235973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.235973 (E_RNA) where: Base-Base interactions energy: -364.604 where: short stacking energy: -167.138 Base-Backbone interact. energy: -0.336 local terms energy: -206.295151 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -42.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -477.097104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.097104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.097104 (E_RNA) where: Base-Base interactions energy: -310.817 where: short stacking energy: -132.821 Base-Backbone interact. energy: -1.102 local terms energy: -165.178155 where: bonds (distance) C4'-P energy: -36.852 bonds (distance) P-C4' energy: -52.395 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -12.839 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: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -312.368286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.368286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.368286 (E_RNA) where: Base-Base interactions energy: -186.298 where: short stacking energy: -85.999 Base-Backbone interact. energy: -0.086 local terms energy: -125.984609 where: bonds (distance) C4'-P energy: -40.517 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: 2.545 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: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -973.804602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.804602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.804602 (E_RNA) where: Base-Base interactions energy: -675.767 where: short stacking energy: -293.972 Base-Backbone interact. energy: -1.505 local terms energy: -296.532251 where: bonds (distance) C4'-P energy: -51.713 bonds (distance) P-C4' energy: -54.017 flat angles C4'-P-C4' energy: -63.273 flat angles P-C4'-P energy: -42.095 tors. eta vs tors. theta energy: -85.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -941.536831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.536831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.536831 (E_RNA) where: Base-Base interactions energy: -647.937 where: short stacking energy: -294.468 Base-Backbone interact. energy: -0.498 local terms energy: -293.101894 where: bonds (distance) C4'-P energy: -52.297 bonds (distance) P-C4' energy: -60.179 flat angles C4'-P-C4' energy: -53.863 flat angles P-C4'-P energy: -38.032 tors. eta vs tors. theta energy: -88.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -878.667587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.667587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.667587 (E_RNA) where: Base-Base interactions energy: -597.535 where: short stacking energy: -252.599 Base-Backbone interact. energy: -2.443 local terms energy: -278.689711 where: bonds (distance) C4'-P energy: -50.511 bonds (distance) P-C4' energy: -55.832 flat angles C4'-P-C4' energy: -64.375 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -73.182 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: 263 Temperature: 1.050000 Total energy: -872.580369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.580369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.580369 (E_RNA) where: Base-Base interactions energy: -607.702 where: short stacking energy: -256.080 Base-Backbone interact. energy: -1.778 local terms energy: -263.100020 where: bonds (distance) C4'-P energy: -40.639 bonds (distance) P-C4' energy: -60.989 flat angles C4'-P-C4' energy: -48.137 flat angles P-C4'-P energy: -41.888 tors. eta vs tors. theta energy: -71.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -840.919969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.919969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.919969 (E_RNA) where: Base-Base interactions energy: -584.591 where: short stacking energy: -273.990 Base-Backbone interact. energy: -0.314 local terms energy: -256.015303 where: bonds (distance) C4'-P energy: -48.685 bonds (distance) P-C4' energy: -39.613 flat angles C4'-P-C4' energy: -56.440 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -78.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -749.041788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.041788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.041788 (E_RNA) where: Base-Base interactions energy: -510.082 where: short stacking energy: -235.901 Base-Backbone interact. energy: 0.414 local terms energy: -239.373898 where: bonds (distance) C4'-P energy: -36.667 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -60.268 flat angles P-C4'-P energy: -37.155 tors. eta vs tors. theta energy: -55.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -653.094272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.094272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.094272 (E_RNA) where: Base-Base interactions energy: -433.408 where: short stacking energy: -200.954 Base-Backbone interact. energy: -1.434 local terms energy: -218.252262 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -54.061 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -50.471 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: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -591.167538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.167538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.167538 (E_RNA) where: Base-Base interactions energy: -379.223 where: short stacking energy: -184.423 Base-Backbone interact. energy: -1.674 local terms energy: -210.269945 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -50.270 flat angles C4'-P-C4' energy: -53.177 flat angles P-C4'-P energy: -35.627 tors. eta vs tors. theta energy: -32.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -442.176282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.176282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.176282 (E_RNA) where: Base-Base interactions energy: -274.543 where: short stacking energy: -137.819 Base-Backbone interact. energy: -0.883 local terms energy: -166.750427 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -54.958 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -22.414 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: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -314.199960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.199960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.199960 (E_RNA) where: Base-Base interactions energy: -156.944 where: short stacking energy: -88.872 Base-Backbone interact. energy: -1.918 local terms energy: -155.338443 where: bonds (distance) C4'-P energy: -47.974 bonds (distance) P-C4' energy: -57.125 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -4.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -998.940335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.940335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.940335 (E_RNA) where: Base-Base interactions energy: -701.382 where: short stacking energy: -297.152 Base-Backbone interact. energy: -0.205 local terms energy: -297.353417 where: bonds (distance) C4'-P energy: -51.295 bonds (distance) P-C4' energy: -55.652 flat angles C4'-P-C4' energy: -59.155 flat angles P-C4'-P energy: -45.276 tors. eta vs tors. theta energy: -85.975 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: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -929.519583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.519583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.519583 (E_RNA) where: Base-Base interactions energy: -632.338 where: short stacking energy: -289.756 Base-Backbone interact. energy: -0.866 local terms energy: -296.315173 where: bonds (distance) C4'-P energy: -53.066 bonds (distance) P-C4' energy: -57.519 flat angles C4'-P-C4' energy: -61.926 flat angles P-C4'-P energy: -36.567 tors. eta vs tors. theta energy: -87.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -889.160550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.160550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.160550 (E_RNA) where: Base-Base interactions energy: -616.578 where: short stacking energy: -252.481 Base-Backbone interact. energy: -0.491 local terms energy: -272.092060 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -56.352 flat angles C4'-P-C4' energy: -57.900 flat angles P-C4'-P energy: -41.389 tors. eta vs tors. theta energy: -70.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -860.613403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.613403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.613403 (E_RNA) where: Base-Base interactions energy: -602.541 where: short stacking energy: -249.136 Base-Backbone interact. energy: -3.717 local terms energy: -254.354907 where: bonds (distance) C4'-P energy: -49.390 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -59.591 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -66.291 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: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -841.636577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.636577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.636577 (E_RNA) where: Base-Base interactions energy: -566.992 where: short stacking energy: -263.815 Base-Backbone interact. energy: -0.835 local terms energy: -273.809885 where: bonds (distance) C4'-P energy: -52.524 bonds (distance) P-C4' energy: -50.095 flat angles C4'-P-C4' energy: -54.175 flat angles P-C4'-P energy: -40.159 tors. eta vs tors. theta energy: -76.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -774.509926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.509926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.509926 (E_RNA) where: Base-Base interactions energy: -534.530 where: short stacking energy: -228.775 Base-Backbone interact. energy: -1.343 local terms energy: -238.636348 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -56.857 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -57.783 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: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -692.982812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.982812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.982812 (E_RNA) where: Base-Base interactions energy: -463.701 where: short stacking energy: -223.279 Base-Backbone interact. energy: -1.092 local terms energy: -228.189135 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -51.600 flat angles C4'-P-C4' energy: -43.903 flat angles P-C4'-P energy: -37.237 tors. eta vs tors. theta energy: -53.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -600.178931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.178931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.178931 (E_RNA) where: Base-Base interactions energy: -392.111 where: short stacking energy: -176.922 Base-Backbone interact. energy: -1.626 local terms energy: -206.442643 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -57.445 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -326.869238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.869238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.869238 (E_RNA) where: Base-Base interactions energy: -180.474 where: short stacking energy: -107.863 Base-Backbone interact. energy: 1.438 local terms energy: -147.833038 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -47.196 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -0.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -416.109015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.109015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.109015 (E_RNA) where: Base-Base interactions energy: -262.239 where: short stacking energy: -128.144 Base-Backbone interact. energy: -0.167 local terms energy: -153.702695 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -55.121 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -9.759 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: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1009.050656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.050656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.050656 (E_RNA) where: Base-Base interactions energy: -705.902 where: short stacking energy: -307.897 Base-Backbone interact. energy: -1.570 local terms energy: -301.578560 where: bonds (distance) C4'-P energy: -55.151 bonds (distance) P-C4' energy: -55.228 flat angles C4'-P-C4' energy: -60.773 flat angles P-C4'-P energy: -46.245 tors. eta vs tors. theta energy: -84.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -950.038083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.038083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.038083 (E_RNA) where: Base-Base interactions energy: -660.098 where: short stacking energy: -309.445 Base-Backbone interact. energy: -2.759 local terms energy: -287.180492 where: bonds (distance) C4'-P energy: -52.927 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -66.513 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -92.373 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: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -902.404653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.404653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.404653 (E_RNA) where: Base-Base interactions energy: -625.157 where: short stacking energy: -274.367 Base-Backbone interact. energy: -1.400 local terms energy: -275.847551 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -55.789 flat angles P-C4'-P energy: -51.668 tors. eta vs tors. theta energy: -76.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -892.112973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.112973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.112973 (E_RNA) where: Base-Base interactions energy: -622.871 where: short stacking energy: -281.222 Base-Backbone interact. energy: -0.438 local terms energy: -268.803929 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -47.084 flat angles C4'-P-C4' energy: -60.597 flat angles P-C4'-P energy: -40.909 tors. eta vs tors. theta energy: -81.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -836.795065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.795065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.795065 (E_RNA) where: Base-Base interactions energy: -584.364 where: short stacking energy: -249.091 Base-Backbone interact. energy: -0.953 local terms energy: -251.478726 where: bonds (distance) C4'-P energy: -50.477 bonds (distance) P-C4' energy: -49.758 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -66.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -769.962061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.962061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.962061 (E_RNA) where: Base-Base interactions energy: -526.853 where: short stacking energy: -225.664 Base-Backbone interact. energy: 0.151 local terms energy: -243.259768 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -56.990 flat angles C4'-P-C4' energy: -53.758 flat angles P-C4'-P energy: -38.624 tors. eta vs tors. theta energy: -57.954 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: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -682.545856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.545856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.545856 (E_RNA) where: Base-Base interactions energy: -465.238 where: short stacking energy: -186.963 Base-Backbone interact. energy: -0.918 local terms energy: -216.389832 where: bonds (distance) C4'-P energy: -52.402 bonds (distance) P-C4' energy: -47.784 flat angles C4'-P-C4' energy: -40.861 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -45.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -562.315592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.315592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.315592 (E_RNA) where: Base-Base interactions energy: -367.380 where: short stacking energy: -147.192 Base-Backbone interact. energy: -1.466 local terms energy: -193.468926 where: bonds (distance) C4'-P energy: -51.328 bonds (distance) P-C4' energy: -48.762 flat angles C4'-P-C4' energy: -38.437 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -21.578 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: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -411.524581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.524581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.524581 (E_RNA) where: Base-Base interactions energy: -231.163 where: short stacking energy: -126.168 Base-Backbone interact. energy: -0.432 local terms energy: -179.929085 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -51.021 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -16.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -431.896633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.896633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.896633 (E_RNA) where: Base-Base interactions energy: -272.696 where: short stacking energy: -112.338 Base-Backbone interact. energy: -1.354 local terms energy: -157.846127 where: bonds (distance) C4'-P energy: -49.417 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -23.948 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: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1001.505481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.505481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.505481 (E_RNA) where: Base-Base interactions energy: -699.102 where: short stacking energy: -301.437 Base-Backbone interact. energy: -1.687 local terms energy: -300.716008 where: bonds (distance) C4'-P energy: -51.342 bonds (distance) P-C4' energy: -60.177 flat angles C4'-P-C4' energy: -61.607 flat angles P-C4'-P energy: -43.371 tors. eta vs tors. theta energy: -84.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -926.939594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.939594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.939594 (E_RNA) where: Base-Base interactions energy: -634.816 where: short stacking energy: -291.313 Base-Backbone interact. energy: 0.189 local terms energy: -292.312639 where: bonds (distance) C4'-P energy: -51.958 bonds (distance) P-C4' energy: -51.042 flat angles C4'-P-C4' energy: -57.700 flat angles P-C4'-P energy: -45.535 tors. eta vs tors. theta energy: -86.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -886.724997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.724997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.724997 (E_RNA) where: Base-Base interactions energy: -627.762 where: short stacking energy: -252.962 Base-Backbone interact. energy: -0.214 local terms energy: -258.749524 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -51.051 flat angles C4'-P-C4' energy: -53.865 flat angles P-C4'-P energy: -40.988 tors. eta vs tors. theta energy: -68.840 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: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -862.614203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.614203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.614203 (E_RNA) where: Base-Base interactions energy: -590.694 where: short stacking energy: -260.394 Base-Backbone interact. energy: 0.489 local terms energy: -272.408633 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -55.615 flat angles C4'-P-C4' energy: -59.199 flat angles P-C4'-P energy: -40.172 tors. eta vs tors. theta energy: -73.818 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: 5, replica: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -818.403534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.403534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.403534 (E_RNA) where: Base-Base interactions energy: -565.252 where: short stacking energy: -243.786 Base-Backbone interact. energy: 0.396 local terms energy: -253.547351 where: bonds (distance) C4'-P energy: -47.192 bonds (distance) P-C4' energy: -48.069 flat angles C4'-P-C4' energy: -53.508 flat angles P-C4'-P energy: -36.489 tors. eta vs tors. theta energy: -68.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -777.483386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.483386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.483386 (E_RNA) where: Base-Base interactions energy: -542.209 where: short stacking energy: -226.922 Base-Backbone interact. energy: 2.392 local terms energy: -237.666278 where: bonds (distance) C4'-P energy: -44.550 bonds (distance) P-C4' energy: -51.539 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -62.119 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: 266 Temperature: 1.200000 Total energy: -700.927302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.927302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.927302 (E_RNA) where: Base-Base interactions energy: -466.856 where: short stacking energy: -193.579 Base-Backbone interact. energy: -1.674 local terms energy: -232.397056 where: bonds (distance) C4'-P energy: -52.806 bonds (distance) P-C4' energy: -50.212 flat angles C4'-P-C4' energy: -51.120 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -44.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -563.971009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.971009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.971009 (E_RNA) where: Base-Base interactions energy: -358.423 where: short stacking energy: -154.025 Base-Backbone interact. energy: -1.684 local terms energy: -203.863993 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -54.499 flat angles C4'-P-C4' energy: -44.596 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -26.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -486.906547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.906547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.906547 (E_RNA) where: Base-Base interactions energy: -307.449 where: short stacking energy: -130.342 Base-Backbone interact. energy: 0.700 local terms energy: -180.157247 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -39.414 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -17.888 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: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -393.825660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.825660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.825660 (E_RNA) where: Base-Base interactions energy: -242.680 where: short stacking energy: -123.482 Base-Backbone interact. energy: 0.511 local terms energy: -151.656781 where: bonds (distance) C4'-P energy: -40.452 bonds (distance) P-C4' energy: -50.654 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -9.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -997.107032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.107032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.107032 (E_RNA) where: Base-Base interactions energy: -706.754 where: short stacking energy: -301.811 Base-Backbone interact. energy: -0.166 local terms energy: -290.187469 where: bonds (distance) C4'-P energy: -54.887 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -57.209 flat angles P-C4'-P energy: -45.712 tors. eta vs tors. theta energy: -88.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -933.706644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.706644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.706644 (E_RNA) where: Base-Base interactions energy: -637.361 where: short stacking energy: -288.462 Base-Backbone interact. energy: -0.913 local terms energy: -295.432483 where: bonds (distance) C4'-P energy: -50.948 bonds (distance) P-C4' energy: -55.128 flat angles C4'-P-C4' energy: -64.446 flat angles P-C4'-P energy: -41.060 tors. eta vs tors. theta energy: -83.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -879.999748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.999748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.999748 (E_RNA) where: Base-Base interactions energy: -622.928 where: short stacking energy: -251.216 Base-Backbone interact. energy: -1.704 local terms energy: -255.367031 where: bonds (distance) C4'-P energy: -53.073 bonds (distance) P-C4' energy: -45.159 flat angles C4'-P-C4' energy: -52.281 flat angles P-C4'-P energy: -35.466 tors. eta vs tors. theta energy: -69.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -865.476731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.476731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.476731 (E_RNA) where: Base-Base interactions energy: -588.985 where: short stacking energy: -282.673 Base-Backbone interact. energy: -0.264 local terms energy: -276.227293 where: bonds (distance) C4'-P energy: -51.379 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -52.717 flat angles P-C4'-P energy: -46.652 tors. eta vs tors. theta energy: -78.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -796.925491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.925491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.925491 (E_RNA) where: Base-Base interactions energy: -558.476 where: short stacking energy: -235.513 Base-Backbone interact. energy: -0.491 local terms energy: -237.958560 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -50.313 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -55.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -759.853905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.853905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.853905 (E_RNA) where: Base-Base interactions energy: -510.560 where: short stacking energy: -226.364 Base-Backbone interact. energy: -1.522 local terms energy: -247.771926 where: bonds (distance) C4'-P energy: -51.987 bonds (distance) P-C4' energy: -47.850 flat angles C4'-P-C4' energy: -52.857 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -63.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -708.409630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.409630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.409630 (E_RNA) where: Base-Base interactions energy: -490.892 where: short stacking energy: -206.346 Base-Backbone interact. energy: 2.303 local terms energy: -219.820296 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -55.816 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -557.742441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.742441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.742441 (E_RNA) where: Base-Base interactions energy: -364.431 where: short stacking energy: -148.242 Base-Backbone interact. energy: -0.665 local terms energy: -192.646531 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -50.499 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -24.212 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: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -448.260294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.260294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.260294 (E_RNA) where: Base-Base interactions energy: -281.922 where: short stacking energy: -133.105 Base-Backbone interact. energy: -1.994 local terms energy: -164.344408 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -47.913 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -20.747 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: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -424.052813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.052813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.052813 (E_RNA) where: Base-Base interactions energy: -265.450 where: short stacking energy: -132.010 Base-Backbone interact. energy: 0.092 local terms energy: -158.695131 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -16.457 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: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1001.207045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.207045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.207045 (E_RNA) where: Base-Base interactions energy: -704.233 where: short stacking energy: -309.231 Base-Backbone interact. energy: -0.856 local terms energy: -296.118242 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -56.340 flat angles C4'-P-C4' energy: -58.680 flat angles P-C4'-P energy: -45.805 tors. eta vs tors. theta energy: -87.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -938.715814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.715814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.715814 (E_RNA) where: Base-Base interactions energy: -633.565 where: short stacking energy: -292.823 Base-Backbone interact. energy: -0.232 local terms energy: -304.919446 where: bonds (distance) C4'-P energy: -61.653 bonds (distance) P-C4' energy: -53.179 flat angles C4'-P-C4' energy: -60.585 flat angles P-C4'-P energy: -44.560 tors. eta vs tors. theta energy: -84.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -887.395242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.395242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.395242 (E_RNA) where: Base-Base interactions energy: -614.290 where: short stacking energy: -240.709 Base-Backbone interact. energy: -2.709 local terms energy: -270.396551 where: bonds (distance) C4'-P energy: -47.217 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -60.426 flat angles P-C4'-P energy: -39.756 tors. eta vs tors. theta energy: -76.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -869.147670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.147670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.147670 (E_RNA) where: Base-Base interactions energy: -578.411 where: short stacking energy: -267.848 Base-Backbone interact. energy: -0.503 local terms energy: -290.233067 where: bonds (distance) C4'-P energy: -53.093 bonds (distance) P-C4' energy: -61.766 flat angles C4'-P-C4' energy: -53.620 flat angles P-C4'-P energy: -40.755 tors. eta vs tors. theta energy: -80.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -816.280901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.280901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.280901 (E_RNA) where: Base-Base interactions energy: -581.543 where: short stacking energy: -239.324 Base-Backbone interact. energy: 0.574 local terms energy: -235.311014 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -51.541 flat angles C4'-P-C4' energy: -52.757 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -62.005 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: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -733.572443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.572443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.572443 (E_RNA) where: Base-Base interactions energy: -492.280 where: short stacking energy: -217.597 Base-Backbone interact. energy: 0.963 local terms energy: -242.254740 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -53.809 flat angles P-C4'-P energy: -37.439 tors. eta vs tors. theta energy: -57.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -665.050749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.050749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.050749 (E_RNA) where: Base-Base interactions energy: -443.317 where: short stacking energy: -208.433 Base-Backbone interact. energy: -0.799 local terms energy: -220.935149 where: bonds (distance) C4'-P energy: -45.092 bonds (distance) P-C4' energy: -49.996 flat angles C4'-P-C4' energy: -50.019 flat angles P-C4'-P energy: -36.601 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -575.680200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.680200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.680200 (E_RNA) where: Base-Base interactions energy: -372.155 where: short stacking energy: -164.619 Base-Backbone interact. energy: 0.277 local terms energy: -203.802101 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -52.290 flat angles C4'-P-C4' energy: -48.263 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -32.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -412.423235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.423235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.423235 (E_RNA) where: Base-Base interactions energy: -240.487 where: short stacking energy: -125.363 Base-Backbone interact. energy: 1.470 local terms energy: -173.407073 where: bonds (distance) C4'-P energy: -52.410 bonds (distance) P-C4' energy: -35.052 flat angles C4'-P-C4' energy: -48.330 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -16.870 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: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -405.949933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.949933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.949933 (E_RNA) where: Base-Base interactions energy: -244.157 where: short stacking energy: -105.792 Base-Backbone interact. energy: 3.877 local terms energy: -165.669264 where: bonds (distance) C4'-P energy: -54.805 bonds (distance) P-C4' energy: -42.031 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -10.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -999.773698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.773698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.773698 (E_RNA) where: Base-Base interactions energy: -694.832 where: short stacking energy: -308.458 Base-Backbone interact. energy: 0.921 local terms energy: -305.863002 where: bonds (distance) C4'-P energy: -54.732 bonds (distance) P-C4' energy: -62.810 flat angles C4'-P-C4' energy: -59.267 flat angles P-C4'-P energy: -44.441 tors. eta vs tors. theta energy: -84.613 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: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -929.868288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.868288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.868288 (E_RNA) where: Base-Base interactions energy: -640.386 where: short stacking energy: -301.833 Base-Backbone interact. energy: -0.308 local terms energy: -289.174622 where: bonds (distance) C4'-P energy: -59.420 bonds (distance) P-C4' energy: -48.162 flat angles C4'-P-C4' energy: -61.946 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: -86.418 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: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -886.144438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.144438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.144438 (E_RNA) where: Base-Base interactions energy: -613.680 where: short stacking energy: -267.371 Base-Backbone interact. energy: -1.556 local terms energy: -270.908336 where: bonds (distance) C4'-P energy: -55.358 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -61.445 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -76.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -859.923714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.923714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.923714 (E_RNA) where: Base-Base interactions energy: -591.304 where: short stacking energy: -283.515 Base-Backbone interact. energy: 0.163 local terms energy: -268.782474 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -55.692 flat angles C4'-P-C4' energy: -54.973 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -75.473 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: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -826.343329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.343329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.343329 (E_RNA) where: Base-Base interactions energy: -579.568 where: short stacking energy: -240.804 Base-Backbone interact. energy: 0.581 local terms energy: -247.356315 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -47.649 flat angles C4'-P-C4' energy: -55.947 flat angles P-C4'-P energy: -41.579 tors. eta vs tors. theta energy: -59.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -775.722169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.722169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.722169 (E_RNA) where: Base-Base interactions energy: -519.118 where: short stacking energy: -226.940 Base-Backbone interact. energy: -1.436 local terms energy: -255.167886 where: bonds (distance) C4'-P energy: -50.414 bonds (distance) P-C4' energy: -52.695 flat angles C4'-P-C4' energy: -50.530 flat angles P-C4'-P energy: -39.949 tors. eta vs tors. theta energy: -61.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -636.072693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.072693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.072693 (E_RNA) where: Base-Base interactions energy: -429.639 where: short stacking energy: -197.296 Base-Backbone interact. energy: 0.885 local terms energy: -207.318864 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -51.558 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -48.327 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: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -620.087966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.087966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.087966 (E_RNA) where: Base-Base interactions energy: -421.574 where: short stacking energy: -183.033 Base-Backbone interact. energy: -1.721 local terms energy: -196.792367 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -40.961 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: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -409.748443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.748443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.748443 (E_RNA) where: Base-Base interactions energy: -232.475 where: short stacking energy: -118.564 Base-Backbone interact. energy: -1.175 local terms energy: -176.098590 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -12.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -401.448152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.448152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.448152 (E_RNA) where: Base-Base interactions energy: -239.089 where: short stacking energy: -118.062 Base-Backbone interact. energy: -0.779 local terms energy: -161.579701 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -6.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -976.061140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.061140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.061140 (E_RNA) where: Base-Base interactions energy: -683.215 where: short stacking energy: -280.386 Base-Backbone interact. energy: -0.643 local terms energy: -292.203036 where: bonds (distance) C4'-P energy: -56.763 bonds (distance) P-C4' energy: -56.176 flat angles C4'-P-C4' energy: -59.442 flat angles P-C4'-P energy: -40.824 tors. eta vs tors. theta energy: -78.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -915.867248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.867248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.867248 (E_RNA) where: Base-Base interactions energy: -627.387 where: short stacking energy: -290.023 Base-Backbone interact. energy: -0.479 local terms energy: -288.000626 where: bonds (distance) C4'-P energy: -50.162 bonds (distance) P-C4' energy: -58.303 flat angles C4'-P-C4' energy: -58.111 flat angles P-C4'-P energy: -41.455 tors. eta vs tors. theta energy: -79.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -876.239499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.239499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.239499 (E_RNA) where: Base-Base interactions energy: -598.950 where: short stacking energy: -282.099 Base-Backbone interact. energy: 1.336 local terms energy: -278.625280 where: bonds (distance) C4'-P energy: -51.001 bonds (distance) P-C4' energy: -46.770 flat angles C4'-P-C4' energy: -61.190 flat angles P-C4'-P energy: -37.426 tors. eta vs tors. theta energy: -82.238 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: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -871.667176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.667176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.667176 (E_RNA) where: Base-Base interactions energy: -620.864 where: short stacking energy: -269.978 Base-Backbone interact. energy: 2.082 local terms energy: -252.884479 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -39.775 flat angles C4'-P-C4' energy: -58.621 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -76.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -826.226532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.226532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.226532 (E_RNA) where: Base-Base interactions energy: -562.287 where: short stacking energy: -229.914 Base-Backbone interact. energy: -1.431 local terms energy: -262.508393 where: bonds (distance) C4'-P energy: -48.709 bonds (distance) P-C4' energy: -51.974 flat angles C4'-P-C4' energy: -54.714 flat angles P-C4'-P energy: -44.020 tors. eta vs tors. theta energy: -63.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -734.544598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.544598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.544598 (E_RNA) where: Base-Base interactions energy: -498.336 where: short stacking energy: -202.422 Base-Backbone interact. energy: -0.653 local terms energy: -235.555940 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -50.694 flat angles C4'-P-C4' energy: -54.911 flat angles P-C4'-P energy: -39.277 tors. eta vs tors. theta energy: -53.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -642.595313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.595313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.595313 (E_RNA) where: Base-Base interactions energy: -439.144 where: short stacking energy: -198.732 Base-Backbone interact. energy: -1.987 local terms energy: -201.464262 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -43.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -589.530596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.530596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.530596 (E_RNA) where: Base-Base interactions energy: -394.987 where: short stacking energy: -162.696 Base-Backbone interact. energy: 1.249 local terms energy: -195.793166 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -35.593 flat angles C4'-P-C4' energy: -47.783 flat angles P-C4'-P energy: -38.472 tors. eta vs tors. theta energy: -34.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -486.451282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.451282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.451282 (E_RNA) where: Base-Base interactions energy: -290.554 where: short stacking energy: -129.629 Base-Backbone interact. energy: -1.886 local terms energy: -194.010906 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -57.320 flat angles C4'-P-C4' energy: -41.355 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -22.818 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: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -420.580096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.580096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.580096 (E_RNA) where: Base-Base interactions energy: -236.362 where: short stacking energy: -116.867 Base-Backbone interact. energy: -0.949 local terms energy: -183.268798 where: bonds (distance) C4'-P energy: -54.755 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -52.062 flat angles P-C4'-P energy: -22.307 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: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -991.555392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.555392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.555392 (E_RNA) where: Base-Base interactions energy: -702.634 where: short stacking energy: -299.725 Base-Backbone interact. energy: -0.154 local terms energy: -288.767391 where: bonds (distance) C4'-P energy: -48.554 bonds (distance) P-C4' energy: -55.641 flat angles C4'-P-C4' energy: -64.278 flat angles P-C4'-P energy: -42.780 tors. eta vs tors. theta energy: -77.514 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: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -908.150760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.150760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.150760 (E_RNA) where: Base-Base interactions energy: -626.914 where: short stacking energy: -284.939 Base-Backbone interact. energy: -0.896 local terms energy: -280.340828 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -59.387 flat angles P-C4'-P energy: -41.968 tors. eta vs tors. theta energy: -84.031 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: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -890.674908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.674908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.674908 (E_RNA) where: Base-Base interactions energy: -616.073 where: short stacking energy: -273.440 Base-Backbone interact. energy: 2.878 local terms energy: -277.479761 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -50.161 flat angles C4'-P-C4' energy: -62.283 flat angles P-C4'-P energy: -38.295 tors. eta vs tors. theta energy: -80.811 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: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -855.159879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.159879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.159879 (E_RNA) where: Base-Base interactions energy: -592.799 where: short stacking energy: -258.184 Base-Backbone interact. energy: -1.041 local terms energy: -261.319265 where: bonds (distance) C4'-P energy: -51.350 bonds (distance) P-C4' energy: -53.487 flat angles C4'-P-C4' energy: -56.744 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -70.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -855.082331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.082331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.082331 (E_RNA) where: Base-Base interactions energy: -599.494 where: short stacking energy: -261.125 Base-Backbone interact. energy: -0.720 local terms energy: -254.867611 where: bonds (distance) C4'-P energy: -53.637 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -58.915 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -78.943 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: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -748.122948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.122948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.122948 (E_RNA) where: Base-Base interactions energy: -506.755 where: short stacking energy: -205.772 Base-Backbone interact. energy: -1.427 local terms energy: -239.941009 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -49.711 flat angles C4'-P-C4' energy: -54.535 flat angles P-C4'-P energy: -36.550 tors. eta vs tors. theta energy: -55.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -649.988377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.988377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.988377 (E_RNA) where: Base-Base interactions energy: -424.890 where: short stacking energy: -180.700 Base-Backbone interact. energy: 0.570 local terms energy: -225.668067 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -51.449 flat angles C4'-P-C4' energy: -49.151 flat angles P-C4'-P energy: -35.281 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -598.899417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.899417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.899417 (E_RNA) where: Base-Base interactions energy: -378.618 where: short stacking energy: -167.523 Base-Backbone interact. energy: -0.185 local terms energy: -220.096764 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -51.542 flat angles P-C4'-P energy: -46.112 tors. eta vs tors. theta energy: -31.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -433.605133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.605133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.605133 (E_RNA) where: Base-Base interactions energy: -263.908 where: short stacking energy: -133.117 Base-Backbone interact. energy: 0.759 local terms energy: -170.455603 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -47.486 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -19.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -426.729037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.729037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.729037 (E_RNA) where: Base-Base interactions energy: -288.214 where: short stacking energy: -118.244 Base-Backbone interact. energy: 2.319 local terms energy: -140.834376 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -5.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -978.348771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.348771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.348771 (E_RNA) where: Base-Base interactions energy: -681.322 where: short stacking energy: -281.872 Base-Backbone interact. energy: -0.853 local terms energy: -296.173515 where: bonds (distance) C4'-P energy: -51.059 bonds (distance) P-C4' energy: -52.097 flat angles C4'-P-C4' energy: -63.887 flat angles P-C4'-P energy: -43.361 tors. eta vs tors. theta energy: -85.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -931.469843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.469843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.469843 (E_RNA) where: Base-Base interactions energy: -634.078 where: short stacking energy: -287.913 Base-Backbone interact. energy: -0.555 local terms energy: -296.836339 where: bonds (distance) C4'-P energy: -49.179 bonds (distance) P-C4' energy: -56.835 flat angles C4'-P-C4' energy: -66.188 flat angles P-C4'-P energy: -42.061 tors. eta vs tors. theta energy: -82.575 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: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -882.438361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.438361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.438361 (E_RNA) where: Base-Base interactions energy: -627.529 where: short stacking energy: -248.796 Base-Backbone interact. energy: -1.029 local terms energy: -253.880363 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -59.896 flat angles C4'-P-C4' energy: -54.299 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -64.708 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: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -863.603444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.603444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.603444 (E_RNA) where: Base-Base interactions energy: -592.185 where: short stacking energy: -283.938 Base-Backbone interact. energy: -0.326 local terms energy: -271.092413 where: bonds (distance) C4'-P energy: -50.841 bonds (distance) P-C4' energy: -52.288 flat angles C4'-P-C4' energy: -54.032 flat angles P-C4'-P energy: -38.018 tors. eta vs tors. theta energy: -75.914 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: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -848.701963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.701963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.701963 (E_RNA) where: Base-Base interactions energy: -577.630 where: short stacking energy: -259.499 Base-Backbone interact. energy: -0.956 local terms energy: -270.115912 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -54.216 flat angles C4'-P-C4' energy: -58.493 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -83.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -765.055512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.055512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.055512 (E_RNA) where: Base-Base interactions energy: -515.672 where: short stacking energy: -237.832 Base-Backbone interact. energy: -0.175 local terms energy: -249.208113 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -55.277 flat angles C4'-P-C4' energy: -58.182 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -61.918 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: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -645.474194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.474194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.474194 (E_RNA) where: Base-Base interactions energy: -439.053 where: short stacking energy: -178.260 Base-Backbone interact. energy: 0.617 local terms energy: -207.038238 where: bonds (distance) C4'-P energy: -52.355 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -49.544 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -42.005 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: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -663.843021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.843021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.843021 (E_RNA) where: Base-Base interactions energy: -443.759 where: short stacking energy: -195.744 Base-Backbone interact. energy: -2.302 local terms energy: -217.781596 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -46.174 flat angles C4'-P-C4' energy: -58.634 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -44.549 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: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -514.475975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.475975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.475975 (E_RNA) where: Base-Base interactions energy: -318.438 where: short stacking energy: -173.104 Base-Backbone interact. energy: 0.449 local terms energy: -196.486951 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -53.165 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -26.555 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: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -368.514971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.514971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.514971 (E_RNA) where: Base-Base interactions energy: -201.469 where: short stacking energy: -124.917 Base-Backbone interact. energy: 0.343 local terms energy: -167.388535 where: bonds (distance) C4'-P energy: -46.701 bonds (distance) P-C4' energy: -34.706 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -26.013 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: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -971.839014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.839014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.839014 (E_RNA) where: Base-Base interactions energy: -681.307 where: short stacking energy: -286.028 Base-Backbone interact. energy: -0.337 local terms energy: -290.194494 where: bonds (distance) C4'-P energy: -53.503 bonds (distance) P-C4' energy: -49.837 flat angles C4'-P-C4' energy: -59.304 flat angles P-C4'-P energy: -45.870 tors. eta vs tors. theta energy: -81.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -919.950002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.950002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.950002 (E_RNA) where: Base-Base interactions energy: -638.494 where: short stacking energy: -286.254 Base-Backbone interact. energy: -0.908 local terms energy: -280.548428 where: bonds (distance) C4'-P energy: -53.191 bonds (distance) P-C4' energy: -55.368 flat angles C4'-P-C4' energy: -56.522 flat angles P-C4'-P energy: -36.443 tors. eta vs tors. theta energy: -79.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -870.863312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.863312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.863312 (E_RNA) where: Base-Base interactions energy: -606.659 where: short stacking energy: -264.903 Base-Backbone interact. energy: -0.158 local terms energy: -264.046187 where: bonds (distance) C4'-P energy: -49.516 bonds (distance) P-C4' energy: -57.920 flat angles C4'-P-C4' energy: -55.599 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -65.855 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: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -848.460147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.460147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.460147 (E_RNA) where: Base-Base interactions energy: -570.751 where: short stacking energy: -261.179 Base-Backbone interact. energy: -0.188 local terms energy: -277.520667 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -57.873 flat angles C4'-P-C4' energy: -59.221 flat angles P-C4'-P energy: -41.999 tors. eta vs tors. theta energy: -77.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -844.806000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.806000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.806000 (E_RNA) where: Base-Base interactions energy: -582.698 where: short stacking energy: -248.141 Base-Backbone interact. energy: -2.182 local terms energy: -259.926238 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -59.816 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -76.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -751.998854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.998854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.998854 (E_RNA) where: Base-Base interactions energy: -508.330 where: short stacking energy: -232.240 Base-Backbone interact. energy: -0.047 local terms energy: -243.621291 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -49.365 flat angles C4'-P-C4' energy: -57.366 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -60.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -661.754105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.754105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.754105 (E_RNA) where: Base-Base interactions energy: -462.199 where: short stacking energy: -202.924 Base-Backbone interact. energy: 0.300 local terms energy: -199.855568 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -52.637 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -598.840455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.840455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.840455 (E_RNA) where: Base-Base interactions energy: -383.052 where: short stacking energy: -149.820 Base-Backbone interact. energy: -1.374 local terms energy: -214.415392 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -50.084 flat angles P-C4'-P energy: -40.887 tors. eta vs tors. theta energy: -33.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -538.143754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.143754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.143754 (E_RNA) where: Base-Base interactions energy: -347.935 where: short stacking energy: -166.144 Base-Backbone interact. energy: 3.272 local terms energy: -193.480235 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -34.709 flat angles C4'-P-C4' energy: -52.924 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -29.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -346.046412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.046412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.046412 (E_RNA) where: Base-Base interactions energy: -182.160 where: short stacking energy: -109.228 Base-Backbone interact. energy: 0.244 local terms energy: -164.130346 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -45.116 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -10.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -970.146354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.146354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.146354 (E_RNA) where: Base-Base interactions energy: -682.666 where: short stacking energy: -289.159 Base-Backbone interact. energy: -1.786 local terms energy: -285.693956 where: bonds (distance) C4'-P energy: -54.716 bonds (distance) P-C4' energy: -48.373 flat angles C4'-P-C4' energy: -53.358 flat angles P-C4'-P energy: -48.019 tors. eta vs tors. theta energy: -81.228 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: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -933.979611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.979611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.979611 (E_RNA) where: Base-Base interactions energy: -649.001 where: short stacking energy: -289.191 Base-Backbone interact. energy: 1.871 local terms energy: -286.849751 where: bonds (distance) C4'-P energy: -57.240 bonds (distance) P-C4' energy: -56.170 flat angles C4'-P-C4' energy: -55.959 flat angles P-C4'-P energy: -40.536 tors. eta vs tors. theta energy: -76.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -869.262422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.262422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.262422 (E_RNA) where: Base-Base interactions energy: -606.149 where: short stacking energy: -259.879 Base-Backbone interact. energy: -0.232 local terms energy: -262.881560 where: bonds (distance) C4'-P energy: -52.999 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -55.780 flat angles P-C4'-P energy: -39.314 tors. eta vs tors. theta energy: -69.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -842.753700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.753700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.753700 (E_RNA) where: Base-Base interactions energy: -595.898 where: short stacking energy: -237.078 Base-Backbone interact. energy: -1.389 local terms energy: -245.466515 where: bonds (distance) C4'-P energy: -52.682 bonds (distance) P-C4' energy: -48.976 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -60.982 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: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -844.160541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.160541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.160541 (E_RNA) where: Base-Base interactions energy: -580.656 where: short stacking energy: -235.604 Base-Backbone interact. energy: 0.451 local terms energy: -263.955996 where: bonds (distance) C4'-P energy: -50.319 bonds (distance) P-C4' energy: -60.318 flat angles C4'-P-C4' energy: -59.194 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -61.533 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: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -749.539911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.539911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.539911 (E_RNA) where: Base-Base interactions energy: -517.580 where: short stacking energy: -226.615 Base-Backbone interact. energy: -1.308 local terms energy: -230.652091 where: bonds (distance) C4'-P energy: -32.484 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -57.286 flat angles P-C4'-P energy: -39.035 tors. eta vs tors. theta energy: -56.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -657.800675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.800675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.800675 (E_RNA) where: Base-Base interactions energy: -435.796 where: short stacking energy: -197.182 Base-Backbone interact. energy: 1.494 local terms energy: -223.498037 where: bonds (distance) C4'-P energy: -47.143 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -49.610 flat angles P-C4'-P energy: -40.755 tors. eta vs tors. theta energy: -48.559 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: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -628.545754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.545754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.545754 (E_RNA) where: Base-Base interactions energy: -419.168 where: short stacking energy: -183.812 Base-Backbone interact. energy: 0.720 local terms energy: -210.097642 where: bonds (distance) C4'-P energy: -48.453 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -46.567 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -38.157 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: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -513.861875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.861875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.861875 (E_RNA) where: Base-Base interactions energy: -324.791 where: short stacking energy: -148.322 Base-Backbone interact. energy: 0.433 local terms energy: -189.503570 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -50.863 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -17.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -323.336199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.336199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.336199 (E_RNA) where: Base-Base interactions energy: -158.865 where: short stacking energy: -95.524 Base-Backbone interact. energy: 1.328 local terms energy: -165.799527 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -48.107 flat angles C4'-P-C4' energy: -47.116 flat angles P-C4'-P energy: -28.937 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: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -974.778000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.778000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.778000 (E_RNA) where: Base-Base interactions energy: -680.541 where: short stacking energy: -300.312 Base-Backbone interact. energy: -1.360 local terms energy: -292.877412 where: bonds (distance) C4'-P energy: -45.954 bonds (distance) P-C4' energy: -60.546 flat angles C4'-P-C4' energy: -59.695 flat angles P-C4'-P energy: -40.500 tors. eta vs tors. theta energy: -86.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -916.680037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.680037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.680037 (E_RNA) where: Base-Base interactions energy: -616.524 where: short stacking energy: -291.298 Base-Backbone interact. energy: -1.008 local terms energy: -299.147627 where: bonds (distance) C4'-P energy: -51.837 bonds (distance) P-C4' energy: -59.258 flat angles C4'-P-C4' energy: -57.601 flat angles P-C4'-P energy: -44.719 tors. eta vs tors. theta energy: -85.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -867.453978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.453978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.453978 (E_RNA) where: Base-Base interactions energy: -595.704 where: short stacking energy: -275.048 Base-Backbone interact. energy: 0.680 local terms energy: -272.430540 where: bonds (distance) C4'-P energy: -54.867 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -53.406 flat angles P-C4'-P energy: -41.339 tors. eta vs tors. theta energy: -78.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -850.885896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.885896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.885896 (E_RNA) where: Base-Base interactions energy: -589.341 where: short stacking energy: -254.048 Base-Backbone interact. energy: -0.730 local terms energy: -260.814579 where: bonds (distance) C4'-P energy: -48.197 bonds (distance) P-C4' energy: -56.385 flat angles C4'-P-C4' energy: -50.812 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -70.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -855.448867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.448867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.448867 (E_RNA) where: Base-Base interactions energy: -584.193 where: short stacking energy: -260.762 Base-Backbone interact. energy: -2.493 local terms energy: -268.761966 where: bonds (distance) C4'-P energy: -48.255 bonds (distance) P-C4' energy: -48.909 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -42.301 tors. eta vs tors. theta energy: -77.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -720.893069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.893069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.893069 (E_RNA) where: Base-Base interactions energy: -495.464 where: short stacking energy: -223.174 Base-Backbone interact. energy: -0.904 local terms energy: -224.525481 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -40.266 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -39.040 tors. eta vs tors. theta energy: -52.799 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: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -583.784935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.784935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.784935 (E_RNA) where: Base-Base interactions energy: -390.811 where: short stacking energy: -176.142 Base-Backbone interact. energy: -0.707 local terms energy: -192.266518 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -46.490 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -590.455491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.455491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.455491 (E_RNA) where: Base-Base interactions energy: -383.526 where: short stacking energy: -167.354 Base-Backbone interact. energy: -1.257 local terms energy: -205.672545 where: bonds (distance) C4'-P energy: -45.541 bonds (distance) P-C4' energy: -46.803 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -30.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -516.238075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.238075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.238075 (E_RNA) where: Base-Base interactions energy: -337.694 where: short stacking energy: -145.246 Base-Backbone interact. energy: -1.028 local terms energy: -177.516396 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -40.726 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -20.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -310.141111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.141111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.141111 (E_RNA) where: Base-Base interactions energy: -150.520 where: short stacking energy: -84.955 Base-Backbone interact. energy: -1.554 local terms energy: -158.066900 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -39.742 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -0.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -978.529997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.529997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.529997 (E_RNA) where: Base-Base interactions energy: -688.519 where: short stacking energy: -297.999 Base-Backbone interact. energy: 2.084 local terms energy: -292.095928 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -52.290 flat angles C4'-P-C4' energy: -67.429 flat angles P-C4'-P energy: -39.885 tors. eta vs tors. theta energy: -88.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -912.114933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.114933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.114933 (E_RNA) where: Base-Base interactions energy: -627.536 where: short stacking energy: -282.547 Base-Backbone interact. energy: -0.462 local terms energy: -284.117221 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -45.957 flat angles C4'-P-C4' energy: -64.684 flat angles P-C4'-P energy: -46.809 tors. eta vs tors. theta energy: -79.457 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: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -876.130142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.130142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.130142 (E_RNA) where: Base-Base interactions energy: -611.967 where: short stacking energy: -256.973 Base-Backbone interact. energy: -1.866 local terms energy: -262.297165 where: bonds (distance) C4'-P energy: -41.445 bonds (distance) P-C4' energy: -58.139 flat angles C4'-P-C4' energy: -58.333 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -68.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -852.425654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.425654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.425654 (E_RNA) where: Base-Base interactions energy: -577.610 where: short stacking energy: -274.709 Base-Backbone interact. energy: 1.193 local terms energy: -276.008746 where: bonds (distance) C4'-P energy: -43.609 bonds (distance) P-C4' energy: -59.013 flat angles C4'-P-C4' energy: -61.308 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -79.378 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: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -824.321557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.321557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.321557 (E_RNA) where: Base-Base interactions energy: -564.524 where: short stacking energy: -247.321 Base-Backbone interact. energy: -2.569 local terms energy: -257.228236 where: bonds (distance) C4'-P energy: -49.183 bonds (distance) P-C4' energy: -59.827 flat angles C4'-P-C4' energy: -50.004 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -72.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -709.621410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.621410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.621410 (E_RNA) where: Base-Base interactions energy: -474.074 where: short stacking energy: -204.889 Base-Backbone interact. energy: -0.967 local terms energy: -234.580575 where: bonds (distance) C4'-P energy: -54.056 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -49.838 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -52.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -605.477258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.477258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.477258 (E_RNA) where: Base-Base interactions energy: -394.027 where: short stacking energy: -189.656 Base-Backbone interact. energy: -0.532 local terms energy: -210.917730 where: bonds (distance) C4'-P energy: -53.197 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -41.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -584.087972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.087972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.087972 (E_RNA) where: Base-Base interactions energy: -380.078 where: short stacking energy: -176.156 Base-Backbone interact. energy: 0.175 local terms energy: -204.184986 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -47.904 flat angles P-C4'-P energy: -42.692 tors. eta vs tors. theta energy: -35.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -522.405098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.405098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.405098 (E_RNA) where: Base-Base interactions energy: -333.478 where: short stacking energy: -159.145 Base-Backbone interact. energy: -0.282 local terms energy: -188.644810 where: bonds (distance) C4'-P energy: -47.048 bonds (distance) P-C4' energy: -48.093 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -26.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -319.508357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.508357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.508357 (E_RNA) where: Base-Base interactions energy: -147.067 where: short stacking energy: -81.776 Base-Backbone interact. energy: -0.141 local terms energy: -172.300721 where: bonds (distance) C4'-P energy: -50.900 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -0.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -983.284819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.284819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.284819 (E_RNA) where: Base-Base interactions energy: -677.734 where: short stacking energy: -288.498 Base-Backbone interact. energy: -2.138 local terms energy: -303.412545 where: bonds (distance) C4'-P energy: -57.189 bonds (distance) P-C4' energy: -57.597 flat angles C4'-P-C4' energy: -63.900 flat angles P-C4'-P energy: -45.696 tors. eta vs tors. theta energy: -79.031 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: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -913.088737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.088737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.088737 (E_RNA) where: Base-Base interactions energy: -635.654 where: short stacking energy: -270.352 Base-Backbone interact. energy: 2.200 local terms energy: -279.635078 where: bonds (distance) C4'-P energy: -56.205 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -64.937 flat angles P-C4'-P energy: -41.267 tors. eta vs tors. theta energy: -69.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -890.096644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.096644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.096644 (E_RNA) where: Base-Base interactions energy: -610.412 where: short stacking energy: -271.926 Base-Backbone interact. energy: -0.375 local terms energy: -279.309135 where: bonds (distance) C4'-P energy: -56.889 bonds (distance) P-C4' energy: -47.522 flat angles C4'-P-C4' energy: -59.069 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -79.037 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: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -861.142264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.142264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.142264 (E_RNA) where: Base-Base interactions energy: -578.112 where: short stacking energy: -264.843 Base-Backbone interact. energy: -0.398 local terms energy: -282.632709 where: bonds (distance) C4'-P energy: -53.838 bonds (distance) P-C4' energy: -52.863 flat angles C4'-P-C4' energy: -62.455 flat angles P-C4'-P energy: -37.911 tors. eta vs tors. theta energy: -75.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -828.731391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.731391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.731391 (E_RNA) where: Base-Base interactions energy: -567.648 where: short stacking energy: -234.225 Base-Backbone interact. energy: 0.493 local terms energy: -261.576240 where: bonds (distance) C4'-P energy: -55.667 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -58.288 flat angles P-C4'-P energy: -35.208 tors. eta vs tors. theta energy: -67.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -711.911550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.911550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.911550 (E_RNA) where: Base-Base interactions energy: -483.284 where: short stacking energy: -225.584 Base-Backbone interact. energy: -0.145 local terms energy: -228.482199 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -40.642 flat angles C4'-P-C4' energy: -53.504 flat angles P-C4'-P energy: -38.952 tors. eta vs tors. theta energy: -55.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -654.315387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.315387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.315387 (E_RNA) where: Base-Base interactions energy: -440.185 where: short stacking energy: -189.991 Base-Backbone interact. energy: -1.328 local terms energy: -212.802820 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -50.263 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -602.084957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.084957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.084957 (E_RNA) where: Base-Base interactions energy: -380.563 where: short stacking energy: -184.821 Base-Backbone interact. energy: 4.255 local terms energy: -225.776933 where: bonds (distance) C4'-P energy: -50.598 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -56.916 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -44.224 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: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -486.917669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.917669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.917669 (E_RNA) where: Base-Base interactions energy: -292.079 where: short stacking energy: -143.598 Base-Backbone interact. energy: 0.510 local terms energy: -195.347921 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -50.258 flat angles C4'-P-C4' energy: -44.925 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -19.025 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: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -311.696113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.696113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.696113 (E_RNA) where: Base-Base interactions energy: -156.106 where: short stacking energy: -94.044 Base-Backbone interact. energy: 0.359 local terms energy: -155.948637 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -39.488 flat angles P-C4'-P energy: -23.660 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: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -988.315061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.315061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.315061 (E_RNA) where: Base-Base interactions energy: -702.928 where: short stacking energy: -301.079 Base-Backbone interact. energy: -0.677 local terms energy: -284.709576 where: bonds (distance) C4'-P energy: -53.716 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -58.071 flat angles P-C4'-P energy: -44.158 tors. eta vs tors. theta energy: -84.719 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: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -910.680561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.680561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.680561 (E_RNA) where: Base-Base interactions energy: -635.227 where: short stacking energy: -265.083 Base-Backbone interact. energy: -3.006 local terms energy: -272.447550 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -56.493 flat angles C4'-P-C4' energy: -62.474 flat angles P-C4'-P energy: -40.102 tors. eta vs tors. theta energy: -70.971 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: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -900.282744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.282744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.282744 (E_RNA) where: Base-Base interactions energy: -626.493 where: short stacking energy: -285.610 Base-Backbone interact. energy: -1.371 local terms energy: -272.418688 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -55.738 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -85.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -863.790851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.790851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.790851 (E_RNA) where: Base-Base interactions energy: -583.702 where: short stacking energy: -279.846 Base-Backbone interact. energy: 1.379 local terms energy: -281.467364 where: bonds (distance) C4'-P energy: -49.701 bonds (distance) P-C4' energy: -55.900 flat angles C4'-P-C4' energy: -51.739 flat angles P-C4'-P energy: -40.387 tors. eta vs tors. theta energy: -83.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -854.624451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.624451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.624451 (E_RNA) where: Base-Base interactions energy: -588.764 where: short stacking energy: -240.957 Base-Backbone interact. energy: -0.718 local terms energy: -265.142120 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -51.203 flat angles C4'-P-C4' energy: -61.030 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -78.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -746.528174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.528174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.528174 (E_RNA) where: Base-Base interactions energy: -529.921 where: short stacking energy: -232.677 Base-Backbone interact. energy: -0.355 local terms energy: -216.252093 where: bonds (distance) C4'-P energy: -35.508 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -55.047 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -55.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -659.766750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.766750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.766750 (E_RNA) where: Base-Base interactions energy: -442.259 where: short stacking energy: -181.348 Base-Backbone interact. energy: -1.044 local terms energy: -216.462936 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -50.974 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -604.169054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.169054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.169054 (E_RNA) where: Base-Base interactions energy: -401.858 where: short stacking energy: -183.375 Base-Backbone interact. energy: 1.134 local terms energy: -203.445359 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -48.152 flat angles C4'-P-C4' energy: -47.391 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -482.622127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.622127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.622127 (E_RNA) where: Base-Base interactions energy: -286.640 where: short stacking energy: -140.313 Base-Backbone interact. energy: -0.087 local terms energy: -195.895745 where: bonds (distance) C4'-P energy: -58.328 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -53.419 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -18.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -340.256353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.256353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.256353 (E_RNA) where: Base-Base interactions energy: -185.098 where: short stacking energy: -97.051 Base-Backbone interact. energy: -1.082 local terms energy: -154.076183 where: bonds (distance) C4'-P energy: -52.164 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -7.071 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: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -987.823085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.823085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.823085 (E_RNA) where: Base-Base interactions energy: -689.378 where: short stacking energy: -294.152 Base-Backbone interact. energy: -1.723 local terms energy: -296.722905 where: bonds (distance) C4'-P energy: -51.276 bonds (distance) P-C4' energy: -56.346 flat angles C4'-P-C4' energy: -60.622 flat angles P-C4'-P energy: -44.294 tors. eta vs tors. theta energy: -84.185 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: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -919.081778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.081778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.081778 (E_RNA) where: Base-Base interactions energy: -639.444 where: short stacking energy: -251.685 Base-Backbone interact. energy: 0.532 local terms energy: -280.169457 where: bonds (distance) C4'-P energy: -49.731 bonds (distance) P-C4' energy: -59.168 flat angles C4'-P-C4' energy: -54.230 flat angles P-C4'-P energy: -44.833 tors. eta vs tors. theta energy: -72.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -903.557373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.557373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.557373 (E_RNA) where: Base-Base interactions energy: -602.187 where: short stacking energy: -272.795 Base-Backbone interact. energy: -2.229 local terms energy: -299.141318 where: bonds (distance) C4'-P energy: -53.670 bonds (distance) P-C4' energy: -50.322 flat angles C4'-P-C4' energy: -64.409 flat angles P-C4'-P energy: -43.035 tors. eta vs tors. theta energy: -87.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -858.154631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.154631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.154631 (E_RNA) where: Base-Base interactions energy: -585.267 where: short stacking energy: -261.104 Base-Backbone interact. energy: -2.095 local terms energy: -270.793156 where: bonds (distance) C4'-P energy: -50.542 bonds (distance) P-C4' energy: -58.464 flat angles C4'-P-C4' energy: -53.920 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -70.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -819.219733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.219733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.219733 (E_RNA) where: Base-Base interactions energy: -578.592 where: short stacking energy: -267.889 Base-Backbone interact. energy: 1.050 local terms energy: -241.677652 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -54.340 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -69.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -764.953550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.953550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.953550 (E_RNA) where: Base-Base interactions energy: -526.912 where: short stacking energy: -214.800 Base-Backbone interact. energy: -0.755 local terms energy: -237.286388 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -52.625 flat angles C4'-P-C4' energy: -49.820 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -52.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -657.579704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.579704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.579704 (E_RNA) where: Base-Base interactions energy: -425.402 where: short stacking energy: -177.420 Base-Backbone interact. energy: 0.100 local terms energy: -232.277450 where: bonds (distance) C4'-P energy: -51.216 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -54.895 flat angles P-C4'-P energy: -37.095 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -593.594326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.594326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.594326 (E_RNA) where: Base-Base interactions energy: -390.787 where: short stacking energy: -159.893 Base-Backbone interact. energy: -1.472 local terms energy: -201.336241 where: bonds (distance) C4'-P energy: -50.985 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -42.193 tors. eta vs tors. theta energy: -31.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -460.966159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.966159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.966159 (E_RNA) where: Base-Base interactions energy: -287.422 where: short stacking energy: -119.884 Base-Backbone interact. energy: 1.057 local terms energy: -174.600880 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -28.280 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: 10, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -329.362424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.362424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.362424 (E_RNA) where: Base-Base interactions energy: -166.414 where: short stacking energy: -91.610 Base-Backbone interact. energy: 0.506 local terms energy: -163.454807 where: bonds (distance) C4'-P energy: -46.834 bonds (distance) P-C4' energy: -49.779 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -19.692 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: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1002.957493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.957493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.957493 (E_RNA) where: Base-Base interactions energy: -705.094 where: short stacking energy: -301.597 Base-Backbone interact. energy: -3.104 local terms energy: -294.758758 where: bonds (distance) C4'-P energy: -52.439 bonds (distance) P-C4' energy: -56.636 flat angles C4'-P-C4' energy: -63.465 flat angles P-C4'-P energy: -39.950 tors. eta vs tors. theta energy: -82.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -913.201092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.201092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.201092 (E_RNA) where: Base-Base interactions energy: -646.970 where: short stacking energy: -261.425 Base-Backbone interact. energy: -1.463 local terms energy: -264.767620 where: bonds (distance) C4'-P energy: -50.918 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -60.515 flat angles P-C4'-P energy: -35.972 tors. eta vs tors. theta energy: -68.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -905.089306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.089306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.089306 (E_RNA) where: Base-Base interactions energy: -615.040 where: short stacking energy: -279.605 Base-Backbone interact. energy: 0.534 local terms energy: -290.583209 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -56.216 flat angles C4'-P-C4' energy: -64.730 flat angles P-C4'-P energy: -40.400 tors. eta vs tors. theta energy: -82.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -859.111986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.111986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.111986 (E_RNA) where: Base-Base interactions energy: -608.652 where: short stacking energy: -251.597 Base-Backbone interact. energy: -2.433 local terms energy: -248.026959 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -54.122 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -73.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -799.169561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.169561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.169561 (E_RNA) where: Base-Base interactions energy: -537.698 where: short stacking energy: -241.296 Base-Backbone interact. energy: -0.822 local terms energy: -260.650129 where: bonds (distance) C4'-P energy: -48.459 bonds (distance) P-C4' energy: -55.263 flat angles C4'-P-C4' energy: -51.543 flat angles P-C4'-P energy: -39.524 tors. eta vs tors. theta energy: -65.862 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: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -753.967765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.967765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.967765 (E_RNA) where: Base-Base interactions energy: -511.466 where: short stacking energy: -219.933 Base-Backbone interact. energy: 0.578 local terms energy: -243.079766 where: bonds (distance) C4'-P energy: -47.973 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -54.870 flat angles P-C4'-P energy: -39.724 tors. eta vs tors. theta energy: -56.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -684.501838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.501838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.501838 (E_RNA) where: Base-Base interactions energy: -471.423 where: short stacking energy: -205.221 Base-Backbone interact. energy: -0.718 local terms energy: -212.361227 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -49.643 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -537.761394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.761394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.761394 (E_RNA) where: Base-Base interactions energy: -349.045 where: short stacking energy: -147.141 Base-Backbone interact. energy: -0.594 local terms energy: -188.122151 where: bonds (distance) C4'-P energy: -49.512 bonds (distance) P-C4' energy: -47.230 flat angles C4'-P-C4' energy: -44.983 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -19.788 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: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -480.783821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.783821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.783821 (E_RNA) where: Base-Base interactions energy: -303.853 where: short stacking energy: -151.847 Base-Backbone interact. energy: 0.273 local terms energy: -177.204316 where: bonds (distance) C4'-P energy: -33.651 bonds (distance) P-C4' energy: -56.671 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -29.162 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: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -357.528935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.528935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.528935 (E_RNA) where: Base-Base interactions energy: -203.717 where: short stacking energy: -98.730 Base-Backbone interact. energy: -2.113 local terms energy: -151.699180 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -49.284 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: 3.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -994.450937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.450937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.450937 (E_RNA) where: Base-Base interactions energy: -709.309 where: short stacking energy: -298.085 Base-Backbone interact. energy: -3.291 local terms energy: -281.850979 where: bonds (distance) C4'-P energy: -51.237 bonds (distance) P-C4' energy: -54.717 flat angles C4'-P-C4' energy: -55.186 flat angles P-C4'-P energy: -40.114 tors. eta vs tors. theta energy: -80.598 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: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -930.181690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.181690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.181690 (E_RNA) where: Base-Base interactions energy: -656.975 where: short stacking energy: -272.889 Base-Backbone interact. energy: -2.300 local terms energy: -270.906790 where: bonds (distance) C4'-P energy: -50.506 bonds (distance) P-C4' energy: -55.878 flat angles C4'-P-C4' energy: -53.268 flat angles P-C4'-P energy: -39.316 tors. eta vs tors. theta energy: -71.938 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: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -913.389910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.389910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.389910 (E_RNA) where: Base-Base interactions energy: -625.388 where: short stacking energy: -284.456 Base-Backbone interact. energy: -1.409 local terms energy: -286.592738 where: bonds (distance) C4'-P energy: -51.912 bonds (distance) P-C4' energy: -49.227 flat angles C4'-P-C4' energy: -60.577 flat angles P-C4'-P energy: -41.760 tors. eta vs tors. theta energy: -83.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -859.110208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.110208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.110208 (E_RNA) where: Base-Base interactions energy: -595.614 where: short stacking energy: -249.608 Base-Backbone interact. energy: 4.733 local terms energy: -268.229540 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -53.677 flat angles P-C4'-P energy: -43.128 tors. eta vs tors. theta energy: -73.914 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: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -831.663389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.663389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.663389 (E_RNA) where: Base-Base interactions energy: -552.832 where: short stacking energy: -251.664 Base-Backbone interact. energy: -0.387 local terms energy: -278.444047 where: bonds (distance) C4'-P energy: -47.312 bonds (distance) P-C4' energy: -54.960 flat angles C4'-P-C4' energy: -62.194 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -80.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -763.327967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.327967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.327967 (E_RNA) where: Base-Base interactions energy: -513.550 where: short stacking energy: -237.880 Base-Backbone interact. energy: 0.754 local terms energy: -250.531147 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -55.155 flat angles C4'-P-C4' energy: -66.211 flat angles P-C4'-P energy: -39.586 tors. eta vs tors. theta energy: -61.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -669.220455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.220455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.220455 (E_RNA) where: Base-Base interactions energy: -457.148 where: short stacking energy: -200.312 Base-Backbone interact. energy: -1.406 local terms energy: -210.666879 where: bonds (distance) C4'-P energy: -35.689 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -53.782 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -523.234885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.234885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.234885 (E_RNA) where: Base-Base interactions energy: -322.193 where: short stacking energy: -145.651 Base-Backbone interact. energy: 0.384 local terms energy: -201.425000 where: bonds (distance) C4'-P energy: -51.132 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -35.975 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: 281 Temperature: 1.300000 Total energy: -507.139750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.139750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.139750 (E_RNA) where: Base-Base interactions energy: -333.898 where: short stacking energy: -147.566 Base-Backbone interact. energy: 0.008 local terms energy: -173.250578 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -49.587 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -17.569 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: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -427.690055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.690055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.690055 (E_RNA) where: Base-Base interactions energy: -266.240 where: short stacking energy: -134.377 Base-Backbone interact. energy: 3.861 local terms energy: -165.310900 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -51.379 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -21.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -980.716339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.716339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.716339 (E_RNA) where: Base-Base interactions energy: -683.544 where: short stacking energy: -293.282 Base-Backbone interact. energy: -2.219 local terms energy: -294.952889 where: bonds (distance) C4'-P energy: -57.566 bonds (distance) P-C4' energy: -52.281 flat angles C4'-P-C4' energy: -57.618 flat angles P-C4'-P energy: -47.463 tors. eta vs tors. theta energy: -80.026 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: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -927.546377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.546377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.546377 (E_RNA) where: Base-Base interactions energy: -650.844 where: short stacking energy: -263.660 Base-Backbone interact. energy: -0.211 local terms energy: -276.491178 where: bonds (distance) C4'-P energy: -52.807 bonds (distance) P-C4' energy: -56.847 flat angles C4'-P-C4' energy: -65.003 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -69.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -886.138052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.138052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.138052 (E_RNA) where: Base-Base interactions energy: -631.723 where: short stacking energy: -259.734 Base-Backbone interact. energy: 3.213 local terms energy: -257.627615 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -45.463 flat angles C4'-P-C4' energy: -56.203 flat angles P-C4'-P energy: -40.706 tors. eta vs tors. theta energy: -69.014 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: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -896.281616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.281616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.281616 (E_RNA) where: Base-Base interactions energy: -608.647 where: short stacking energy: -281.515 Base-Backbone interact. energy: -1.029 local terms energy: -286.605906 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -53.325 flat angles C4'-P-C4' energy: -61.386 flat angles P-C4'-P energy: -38.961 tors. eta vs tors. theta energy: -85.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -850.278594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.278594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.278594 (E_RNA) where: Base-Base interactions energy: -583.070 where: short stacking energy: -254.261 Base-Backbone interact. energy: -1.033 local terms energy: -266.176198 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -53.984 flat angles C4'-P-C4' energy: -57.217 flat angles P-C4'-P energy: -37.427 tors. eta vs tors. theta energy: -75.401 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: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -723.683030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.683030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.683030 (E_RNA) where: Base-Base interactions energy: -470.422 where: short stacking energy: -213.918 Base-Backbone interact. energy: -1.610 local terms energy: -251.650802 where: bonds (distance) C4'-P energy: -58.154 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -52.052 flat angles P-C4'-P energy: -41.106 tors. eta vs tors. theta energy: -55.731 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: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -678.566678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.566678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.566678 (E_RNA) where: Base-Base interactions energy: -456.653 where: short stacking energy: -182.260 Base-Backbone interact. energy: -1.435 local terms energy: -220.478487 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -50.619 flat angles C4'-P-C4' energy: -54.591 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -558.191958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.191958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.191958 (E_RNA) where: Base-Base interactions energy: -345.540 where: short stacking energy: -169.228 Base-Backbone interact. energy: -1.994 local terms energy: -210.658159 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -46.877 flat angles C4'-P-C4' energy: -49.710 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -32.323 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: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -409.466449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.466449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.466449 (E_RNA) where: Base-Base interactions energy: -266.937 where: short stacking energy: -118.241 Base-Backbone interact. energy: -1.021 local terms energy: -141.508533 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -11.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -459.589461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.589461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.589461 (E_RNA) where: Base-Base interactions energy: -312.986 where: short stacking energy: -147.702 Base-Backbone interact. energy: -1.339 local terms energy: -145.264510 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -34.506 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -11.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -976.808881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.808881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.808881 (E_RNA) where: Base-Base interactions energy: -678.492 where: short stacking energy: -296.359 Base-Backbone interact. energy: -2.964 local terms energy: -295.352652 where: bonds (distance) C4'-P energy: -57.178 bonds (distance) P-C4' energy: -49.295 flat angles C4'-P-C4' energy: -62.139 flat angles P-C4'-P energy: -46.380 tors. eta vs tors. theta energy: -80.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -882.956117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.956117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.956117 (E_RNA) where: Base-Base interactions energy: -617.600 where: short stacking energy: -266.630 Base-Backbone interact. energy: -0.666 local terms energy: -264.689621 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -48.247 flat angles C4'-P-C4' energy: -55.385 flat angles P-C4'-P energy: -45.670 tors. eta vs tors. theta energy: -68.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -873.984570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.984570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.984570 (E_RNA) where: Base-Base interactions energy: -614.678 where: short stacking energy: -243.798 Base-Backbone interact. energy: -0.837 local terms energy: -258.469725 where: bonds (distance) C4'-P energy: -54.354 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -58.545 flat angles P-C4'-P energy: -36.352 tors. eta vs tors. theta energy: -65.396 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: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -895.970265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.970265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.970265 (E_RNA) where: Base-Base interactions energy: -627.013 where: short stacking energy: -292.643 Base-Backbone interact. energy: -0.132 local terms energy: -268.825765 where: bonds (distance) C4'-P energy: -50.964 bonds (distance) P-C4' energy: -49.670 flat angles C4'-P-C4' energy: -50.025 flat angles P-C4'-P energy: -41.849 tors. eta vs tors. theta energy: -76.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -850.329837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.329837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.329837 (E_RNA) where: Base-Base interactions energy: -583.496 where: short stacking energy: -267.305 Base-Backbone interact. energy: -0.462 local terms energy: -266.371681 where: bonds (distance) C4'-P energy: -49.340 bonds (distance) P-C4' energy: -50.031 flat angles C4'-P-C4' energy: -54.952 flat angles P-C4'-P energy: -39.095 tors. eta vs tors. theta energy: -72.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -743.477957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.477957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.477957 (E_RNA) where: Base-Base interactions energy: -509.504 where: short stacking energy: -226.527 Base-Backbone interact. energy: 0.339 local terms energy: -234.312312 where: bonds (distance) C4'-P energy: -50.952 bonds (distance) P-C4' energy: -50.880 flat angles C4'-P-C4' energy: -54.083 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -671.958624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.958624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.958624 (E_RNA) where: Base-Base interactions energy: -455.246 where: short stacking energy: -196.936 Base-Backbone interact. energy: -1.148 local terms energy: -215.565200 where: bonds (distance) C4'-P energy: -44.377 bonds (distance) P-C4' energy: -51.453 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -594.494923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.494923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.494923 (E_RNA) where: Base-Base interactions energy: -396.909 where: short stacking energy: -185.186 Base-Backbone interact. energy: -0.838 local terms energy: -196.748006 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -46.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -398.698014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.698014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.698014 (E_RNA) where: Base-Base interactions energy: -230.927 where: short stacking energy: -133.460 Base-Backbone interact. energy: 0.043 local terms energy: -167.813873 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -30.935 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: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -406.357062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.357062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.357062 (E_RNA) where: Base-Base interactions energy: -219.994 where: short stacking energy: -102.160 Base-Backbone interact. energy: -1.180 local terms energy: -185.183565 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -50.481 flat angles C4'-P-C4' energy: -51.945 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -11.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -990.227660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.227660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.227660 (E_RNA) where: Base-Base interactions energy: -691.729 where: short stacking energy: -290.980 Base-Backbone interact. energy: 2.544 local terms energy: -301.043388 where: bonds (distance) C4'-P energy: -53.800 bonds (distance) P-C4' energy: -53.154 flat angles C4'-P-C4' energy: -58.612 flat angles P-C4'-P energy: -46.007 tors. eta vs tors. theta energy: -89.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -914.121119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.121119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.121119 (E_RNA) where: Base-Base interactions energy: -637.584 where: short stacking energy: -265.685 Base-Backbone interact. energy: -1.185 local terms energy: -275.351981 where: bonds (distance) C4'-P energy: -54.775 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -61.651 flat angles P-C4'-P energy: -40.133 tors. eta vs tors. theta energy: -69.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -907.668947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.668947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.668947 (E_RNA) where: Base-Base interactions energy: -633.601 where: short stacking energy: -290.128 Base-Backbone interact. energy: 0.443 local terms energy: -274.510579 where: bonds (distance) C4'-P energy: -50.077 bonds (distance) P-C4' energy: -48.654 flat angles C4'-P-C4' energy: -53.159 flat angles P-C4'-P energy: -43.006 tors. eta vs tors. theta energy: -79.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -858.156630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.156630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.156630 (E_RNA) where: Base-Base interactions energy: -603.667 where: short stacking energy: -241.220 Base-Backbone interact. energy: -0.535 local terms energy: -253.954413 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -55.248 flat angles C4'-P-C4' energy: -50.957 flat angles P-C4'-P energy: -37.820 tors. eta vs tors. theta energy: -65.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -857.982477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.982477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.982477 (E_RNA) where: Base-Base interactions energy: -598.900 where: short stacking energy: -273.608 Base-Backbone interact. energy: -0.483 local terms energy: -258.598928 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -49.230 flat angles C4'-P-C4' energy: -53.212 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -81.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -769.994135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.994135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.994135 (E_RNA) where: Base-Base interactions energy: -541.665 where: short stacking energy: -223.829 Base-Backbone interact. energy: -0.766 local terms energy: -227.563756 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -52.825 flat angles P-C4'-P energy: -40.047 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -673.294289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.294289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.294289 (E_RNA) where: Base-Base interactions energy: -468.790 where: short stacking energy: -232.252 Base-Backbone interact. energy: -0.611 local terms energy: -203.892355 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -51.157 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: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -624.847813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.847813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.847813 (E_RNA) where: Base-Base interactions energy: -405.270 where: short stacking energy: -176.838 Base-Backbone interact. energy: -2.096 local terms energy: -217.481497 where: bonds (distance) C4'-P energy: -47.184 bonds (distance) P-C4' energy: -48.841 flat angles C4'-P-C4' energy: -52.716 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -41.987 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: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -377.612876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.612876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.612876 (E_RNA) where: Base-Base interactions energy: -228.444 where: short stacking energy: -120.705 Base-Backbone interact. energy: -1.662 local terms energy: -147.506924 where: bonds (distance) C4'-P energy: -39.874 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -8.064 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: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -395.130617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.130617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.130617 (E_RNA) where: Base-Base interactions energy: -238.256 where: short stacking energy: -120.813 Base-Backbone interact. energy: -0.677 local terms energy: -156.197445 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -16.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -980.740437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.740437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.740437 (E_RNA) where: Base-Base interactions energy: -671.844 where: short stacking energy: -294.522 Base-Backbone interact. energy: -3.193 local terms energy: -305.703635 where: bonds (distance) C4'-P energy: -56.917 bonds (distance) P-C4' energy: -57.679 flat angles C4'-P-C4' energy: -62.156 flat angles P-C4'-P energy: -43.041 tors. eta vs tors. theta energy: -85.911 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: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -914.264474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.264474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.264474 (E_RNA) where: Base-Base interactions energy: -635.564 where: short stacking energy: -281.258 Base-Backbone interact. energy: -1.717 local terms energy: -276.983717 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -49.267 flat angles C4'-P-C4' energy: -63.035 flat angles P-C4'-P energy: -42.902 tors. eta vs tors. theta energy: -80.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -901.841982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.841982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.841982 (E_RNA) where: Base-Base interactions energy: -647.865 where: short stacking energy: -250.874 Base-Backbone interact. energy: -0.398 local terms energy: -253.578205 where: bonds (distance) C4'-P energy: -46.790 bonds (distance) P-C4' energy: -49.668 flat angles C4'-P-C4' energy: -58.113 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -69.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -908.441436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.441436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.441436 (E_RNA) where: Base-Base interactions energy: -625.252 where: short stacking energy: -274.440 Base-Backbone interact. energy: 0.960 local terms energy: -284.149716 where: bonds (distance) C4'-P energy: -52.125 bonds (distance) P-C4' energy: -51.126 flat angles C4'-P-C4' energy: -52.845 flat angles P-C4'-P energy: -44.783 tors. eta vs tors. theta energy: -83.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -813.264707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.264707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.264707 (E_RNA) where: Base-Base interactions energy: -568.884 where: short stacking energy: -230.274 Base-Backbone interact. energy: 1.785 local terms energy: -246.165707 where: bonds (distance) C4'-P energy: -49.654 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -53.023 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -64.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -759.313745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.313745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.313745 (E_RNA) where: Base-Base interactions energy: -523.603 where: short stacking energy: -229.685 Base-Backbone interact. energy: -1.140 local terms energy: -234.570945 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -59.839 flat angles P-C4'-P energy: -36.290 tors. eta vs tors. theta energy: -60.431 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: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -737.923634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.923634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.923634 (E_RNA) where: Base-Base interactions energy: -512.964 where: short stacking energy: -228.264 Base-Backbone interact. energy: -1.416 local terms energy: -223.543355 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -51.694 flat angles C4'-P-C4' energy: -52.543 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -601.124823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.124823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.124823 (E_RNA) where: Base-Base interactions energy: -374.707 where: short stacking energy: -172.375 Base-Backbone interact. energy: -2.270 local terms energy: -224.147739 where: bonds (distance) C4'-P energy: -60.055 bonds (distance) P-C4' energy: -35.878 flat angles C4'-P-C4' energy: -43.502 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -375.991561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.991561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.991561 (E_RNA) where: Base-Base interactions energy: -208.779 where: short stacking energy: -101.953 Base-Backbone interact. energy: -2.428 local terms energy: -164.784358 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -54.348 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -2.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -450.869922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.869922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.869922 (E_RNA) where: Base-Base interactions energy: -260.643 where: short stacking energy: -136.846 Base-Backbone interact. energy: -2.695 local terms energy: -187.532437 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -53.674 flat angles C4'-P-C4' energy: -49.514 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -28.658 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: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -923.755619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.755619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.755619 (E_RNA) where: Base-Base interactions energy: -623.695 where: short stacking energy: -290.552 Base-Backbone interact. energy: 0.044 local terms energy: -300.104582 where: bonds (distance) C4'-P energy: -58.593 bonds (distance) P-C4' energy: -59.138 flat angles C4'-P-C4' energy: -60.773 flat angles P-C4'-P energy: -38.363 tors. eta vs tors. theta energy: -83.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -957.179403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.179403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.179403 (E_RNA) where: Base-Base interactions energy: -671.682 where: short stacking energy: -283.794 Base-Backbone interact. energy: -1.996 local terms energy: -283.501847 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -53.290 flat angles C4'-P-C4' energy: -59.800 flat angles P-C4'-P energy: -43.428 tors. eta vs tors. theta energy: -80.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -909.562021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.562021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.562021 (E_RNA) where: Base-Base interactions energy: -642.308 where: short stacking energy: -267.823 Base-Backbone interact. energy: -0.253 local terms energy: -267.001882 where: bonds (distance) C4'-P energy: -48.354 bonds (distance) P-C4' energy: -53.320 flat angles C4'-P-C4' energy: -54.978 flat angles P-C4'-P energy: -38.767 tors. eta vs tors. theta energy: -71.583 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: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -902.591125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.591125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.591125 (E_RNA) where: Base-Base interactions energy: -632.060 where: short stacking energy: -285.967 Base-Backbone interact. energy: -1.438 local terms energy: -269.093736 where: bonds (distance) C4'-P energy: -47.356 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -57.453 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -84.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -838.644259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.644259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.644259 (E_RNA) where: Base-Base interactions energy: -583.564 where: short stacking energy: -231.582 Base-Backbone interact. energy: -1.273 local terms energy: -253.806978 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -61.638 flat angles C4'-P-C4' energy: -53.503 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -59.423 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: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -721.218800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.218800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.218800 (E_RNA) where: Base-Base interactions energy: -492.478 where: short stacking energy: -218.706 Base-Backbone interact. energy: -1.502 local terms energy: -227.238617 where: bonds (distance) C4'-P energy: -46.808 bonds (distance) P-C4' energy: -53.701 flat angles C4'-P-C4' energy: -57.451 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -690.438097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.438097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.438097 (E_RNA) where: Base-Base interactions energy: -475.384 where: short stacking energy: -198.292 Base-Backbone interact. energy: 0.625 local terms energy: -215.679430 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -47.839 flat angles C4'-P-C4' energy: -52.065 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -46.057 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: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -601.218118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.218118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.218118 (E_RNA) where: Base-Base interactions energy: -396.417 where: short stacking energy: -173.154 Base-Backbone interact. energy: -1.441 local terms energy: -203.360218 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -52.734 flat angles P-C4'-P energy: -36.539 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -464.429743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.429743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.429743 (E_RNA) where: Base-Base interactions energy: -299.522 where: short stacking energy: -138.803 Base-Backbone interact. energy: -0.332 local terms energy: -164.575412 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -21.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -375.600423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.600423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.600423 (E_RNA) where: Base-Base interactions energy: -222.765 where: short stacking energy: -118.760 Base-Backbone interact. energy: -1.272 local terms energy: -151.564059 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -27.184 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: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -941.182091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.182091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.182091 (E_RNA) where: Base-Base interactions energy: -646.412 where: short stacking energy: -298.880 Base-Backbone interact. energy: -2.316 local terms energy: -292.454496 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -53.409 flat angles C4'-P-C4' energy: -64.836 flat angles P-C4'-P energy: -45.631 tors. eta vs tors. theta energy: -87.946 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: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -950.812247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.812247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.812247 (E_RNA) where: Base-Base interactions energy: -672.490 where: short stacking energy: -292.036 Base-Backbone interact. energy: -1.071 local terms energy: -277.250748 where: bonds (distance) C4'-P energy: -49.521 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -60.622 flat angles P-C4'-P energy: -39.693 tors. eta vs tors. theta energy: -80.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -911.509688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.509688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.509688 (E_RNA) where: Base-Base interactions energy: -645.483 where: short stacking energy: -263.778 Base-Backbone interact. energy: -1.088 local terms energy: -264.939222 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -49.741 flat angles C4'-P-C4' energy: -58.643 flat angles P-C4'-P energy: -37.278 tors. eta vs tors. theta energy: -75.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -871.067820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.067820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.067820 (E_RNA) where: Base-Base interactions energy: -592.880 where: short stacking energy: -260.534 Base-Backbone interact. energy: 0.438 local terms energy: -278.625399 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -57.464 flat angles C4'-P-C4' energy: -55.593 flat angles P-C4'-P energy: -39.839 tors. eta vs tors. theta energy: -79.464 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: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -855.430774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.430774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.430774 (E_RNA) where: Base-Base interactions energy: -593.290 where: short stacking energy: -229.286 Base-Backbone interact. energy: 0.146 local terms energy: -262.286178 where: bonds (distance) C4'-P energy: -56.412 bonds (distance) P-C4' energy: -53.446 flat angles C4'-P-C4' energy: -51.334 flat angles P-C4'-P energy: -38.204 tors. eta vs tors. theta energy: -62.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -705.891978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.891978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.891978 (E_RNA) where: Base-Base interactions energy: -484.307 where: short stacking energy: -204.436 Base-Backbone interact. energy: 1.719 local terms energy: -223.303433 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -39.621 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -718.337067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.337067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.337067 (E_RNA) where: Base-Base interactions energy: -501.803 where: short stacking energy: -214.789 Base-Backbone interact. energy: 0.504 local terms energy: -217.038103 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -52.423 flat angles C4'-P-C4' energy: -45.321 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -580.353354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.353354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.353354 (E_RNA) where: Base-Base interactions energy: -372.594 where: short stacking energy: -180.026 Base-Backbone interact. energy: -3.075 local terms energy: -204.684506 where: bonds (distance) C4'-P energy: -50.708 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -49.118 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -43.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -477.963875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.963875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.963875 (E_RNA) where: Base-Base interactions energy: -267.743 where: short stacking energy: -133.712 Base-Backbone interact. energy: -1.485 local terms energy: -208.736651 where: bonds (distance) C4'-P energy: -53.058 bonds (distance) P-C4' energy: -54.783 flat angles C4'-P-C4' energy: -49.660 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -28.761 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: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -308.705252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.705252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.705252 (E_RNA) where: Base-Base interactions energy: -153.468 where: short stacking energy: -87.293 Base-Backbone interact. energy: -2.038 local terms energy: -153.198952 where: bonds (distance) C4'-P energy: -46.540 bonds (distance) P-C4' energy: -53.319 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: 14.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -997.167720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.167720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.167720 (E_RNA) where: Base-Base interactions energy: -703.080 where: short stacking energy: -299.474 Base-Backbone interact. energy: -0.760 local terms energy: -293.327328 where: bonds (distance) C4'-P energy: -53.111 bonds (distance) P-C4' energy: -54.210 flat angles C4'-P-C4' energy: -59.559 flat angles P-C4'-P energy: -42.830 tors. eta vs tors. theta energy: -83.616 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: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -912.024856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.024856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.024856 (E_RNA) where: Base-Base interactions energy: -624.124 where: short stacking energy: -290.802 Base-Backbone interact. energy: -0.477 local terms energy: -287.424328 where: bonds (distance) C4'-P energy: -51.731 bonds (distance) P-C4' energy: -49.770 flat angles C4'-P-C4' energy: -60.547 flat angles P-C4'-P energy: -43.810 tors. eta vs tors. theta energy: -81.568 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: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -893.119746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.119746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.119746 (E_RNA) where: Base-Base interactions energy: -624.899 where: short stacking energy: -254.424 Base-Backbone interact. energy: -1.218 local terms energy: -267.002781 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -52.103 flat angles C4'-P-C4' energy: -61.716 flat angles P-C4'-P energy: -39.104 tors. eta vs tors. theta energy: -73.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -874.436353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.436353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.436353 (E_RNA) where: Base-Base interactions energy: -599.693 where: short stacking energy: -270.001 Base-Backbone interact. energy: -0.411 local terms energy: -274.332045 where: bonds (distance) C4'-P energy: -51.712 bonds (distance) P-C4' energy: -47.745 flat angles C4'-P-C4' energy: -61.261 flat angles P-C4'-P energy: -35.131 tors. eta vs tors. theta energy: -78.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -865.772495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.772495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.772495 (E_RNA) where: Base-Base interactions energy: -615.650 where: short stacking energy: -243.576 Base-Backbone interact. energy: -1.666 local terms energy: -248.456627 where: bonds (distance) C4'-P energy: -47.031 bonds (distance) P-C4' energy: -50.476 flat angles C4'-P-C4' energy: -41.365 flat angles P-C4'-P energy: -44.861 tors. eta vs tors. theta energy: -64.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -738.270623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.270623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.270623 (E_RNA) where: Base-Base interactions energy: -505.500 where: short stacking energy: -220.806 Base-Backbone interact. energy: -1.421 local terms energy: -231.349802 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -53.996 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -54.280 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: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -742.997744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.997744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.997744 (E_RNA) where: Base-Base interactions energy: -512.649 where: short stacking energy: -227.092 Base-Backbone interact. energy: -0.617 local terms energy: -229.732042 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -47.574 flat angles C4'-P-C4' energy: -52.164 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -58.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -542.082080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.082080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.082080 (E_RNA) where: Base-Base interactions energy: -345.142 where: short stacking energy: -155.774 Base-Backbone interact. energy: 0.546 local terms energy: -197.486577 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -54.699 flat angles C4'-P-C4' energy: -38.434 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -33.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -437.220042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.220042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.220042 (E_RNA) where: Base-Base interactions energy: -272.506 where: short stacking energy: -137.175 Base-Backbone interact. energy: 2.673 local terms energy: -167.386844 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -51.581 flat angles C4'-P-C4' energy: -38.005 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -16.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -325.123544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.123544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.123544 (E_RNA) where: Base-Base interactions energy: -177.515 where: short stacking energy: -102.539 Base-Backbone interact. energy: -0.356 local terms energy: -147.252506 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -37.623 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -3.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -986.827022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.827022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.827022 (E_RNA) where: Base-Base interactions energy: -684.424 where: short stacking energy: -297.237 Base-Backbone interact. energy: -1.247 local terms energy: -301.155881 where: bonds (distance) C4'-P energy: -59.806 bonds (distance) P-C4' energy: -45.106 flat angles C4'-P-C4' energy: -64.644 flat angles P-C4'-P energy: -47.169 tors. eta vs tors. theta energy: -84.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -923.400387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.400387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.400387 (E_RNA) where: Base-Base interactions energy: -638.066 where: short stacking energy: -294.056 Base-Backbone interact. energy: -1.192 local terms energy: -284.142099 where: bonds (distance) C4'-P energy: -46.934 bonds (distance) P-C4' energy: -52.752 flat angles C4'-P-C4' energy: -57.218 flat angles P-C4'-P energy: -39.489 tors. eta vs tors. theta energy: -87.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -886.449544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.449544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.449544 (E_RNA) where: Base-Base interactions energy: -618.695 where: short stacking energy: -263.820 Base-Backbone interact. energy: -0.582 local terms energy: -267.172603 where: bonds (distance) C4'-P energy: -56.535 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -53.097 flat angles P-C4'-P energy: -38.206 tors. eta vs tors. theta energy: -70.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -864.242459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.242459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.242459 (E_RNA) where: Base-Base interactions energy: -594.253 where: short stacking energy: -275.689 Base-Backbone interact. energy: 0.399 local terms energy: -270.388455 where: bonds (distance) C4'-P energy: -51.291 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -62.806 flat angles P-C4'-P energy: -36.744 tors. eta vs tors. theta energy: -76.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -805.070388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.070388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.070388 (E_RNA) where: Base-Base interactions energy: -549.147 where: short stacking energy: -210.669 Base-Backbone interact. energy: -1.178 local terms energy: -254.745203 where: bonds (distance) C4'-P energy: -54.351 bonds (distance) P-C4' energy: -50.557 flat angles C4'-P-C4' energy: -52.463 flat angles P-C4'-P energy: -40.067 tors. eta vs tors. theta energy: -57.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -757.774807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.774807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.774807 (E_RNA) where: Base-Base interactions energy: -549.616 where: short stacking energy: -227.083 Base-Backbone interact. energy: -0.623 local terms energy: -207.536258 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -45.048 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -55.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -651.502814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.502814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.502814 (E_RNA) where: Base-Base interactions energy: -442.242 where: short stacking energy: -173.497 Base-Backbone interact. energy: 0.457 local terms energy: -209.717407 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -58.320 flat angles C4'-P-C4' energy: -52.926 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -35.559 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: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -587.177370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.177370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.177370 (E_RNA) where: Base-Base interactions energy: -408.258 where: short stacking energy: -177.960 Base-Backbone interact. energy: -0.776 local terms energy: -178.143201 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -32.892 flat angles C4'-P-C4' energy: -46.720 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -453.405684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.405684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.405684 (E_RNA) where: Base-Base interactions energy: -258.196 where: short stacking energy: -125.029 Base-Backbone interact. energy: -2.144 local terms energy: -193.065266 where: bonds (distance) C4'-P energy: -56.732 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -51.758 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -17.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -340.669105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.669105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.669105 (E_RNA) where: Base-Base interactions energy: -180.595 where: short stacking energy: -87.452 Base-Backbone interact. energy: -2.161 local terms energy: -157.912760 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -6.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -958.563032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.563032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.563032 (E_RNA) where: Base-Base interactions energy: -659.146 where: short stacking energy: -283.094 Base-Backbone interact. energy: 0.920 local terms energy: -300.336910 where: bonds (distance) C4'-P energy: -58.921 bonds (distance) P-C4' energy: -59.743 flat angles C4'-P-C4' energy: -62.625 flat angles P-C4'-P energy: -37.476 tors. eta vs tors. theta energy: -81.573 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: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -924.729888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.729888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.729888 (E_RNA) where: Base-Base interactions energy: -634.436 where: short stacking energy: -282.687 Base-Backbone interact. energy: 0.444 local terms energy: -290.737314 where: bonds (distance) C4'-P energy: -48.797 bonds (distance) P-C4' energy: -56.942 flat angles C4'-P-C4' energy: -62.824 flat angles P-C4'-P energy: -41.805 tors. eta vs tors. theta energy: -80.368 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: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -883.663076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.663076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.663076 (E_RNA) where: Base-Base interactions energy: -604.699 where: short stacking energy: -260.437 Base-Backbone interact. energy: -0.072 local terms energy: -278.892137 where: bonds (distance) C4'-P energy: -54.940 bonds (distance) P-C4' energy: -50.056 flat angles C4'-P-C4' energy: -58.102 flat angles P-C4'-P energy: -38.722 tors. eta vs tors. theta energy: -77.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -868.628279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.628279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.628279 (E_RNA) where: Base-Base interactions energy: -592.039 where: short stacking energy: -253.778 Base-Backbone interact. energy: -0.948 local terms energy: -275.641912 where: bonds (distance) C4'-P energy: -51.237 bonds (distance) P-C4' energy: -51.570 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -72.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -773.173111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.173111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.173111 (E_RNA) where: Base-Base interactions energy: -517.188 where: short stacking energy: -240.340 Base-Backbone interact. energy: -0.959 local terms energy: -255.026545 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -54.639 flat angles C4'-P-C4' energy: -55.291 flat angles P-C4'-P energy: -38.410 tors. eta vs tors. theta energy: -61.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -789.551988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.551988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.551988 (E_RNA) where: Base-Base interactions energy: -565.241 where: short stacking energy: -233.787 Base-Backbone interact. energy: -3.061 local terms energy: -221.250101 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -44.102 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -60.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -666.614136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.614136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.614136 (E_RNA) where: Base-Base interactions energy: -423.697 where: short stacking energy: -191.454 Base-Backbone interact. energy: -0.729 local terms energy: -242.187316 where: bonds (distance) C4'-P energy: -52.313 bonds (distance) P-C4' energy: -56.911 flat angles C4'-P-C4' energy: -52.873 flat angles P-C4'-P energy: -38.203 tors. eta vs tors. theta energy: -41.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -626.661797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.661797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.661797 (E_RNA) where: Base-Base interactions energy: -410.836 where: short stacking energy: -167.715 Base-Backbone interact. energy: 4.497 local terms energy: -220.322729 where: bonds (distance) C4'-P energy: -46.881 bonds (distance) P-C4' energy: -51.479 flat angles C4'-P-C4' energy: -47.340 flat angles P-C4'-P energy: -42.232 tors. eta vs tors. theta energy: -32.391 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: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -442.962094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.962094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.962094 (E_RNA) where: Base-Base interactions energy: -271.010 where: short stacking energy: -130.952 Base-Backbone interact. energy: -1.302 local terms energy: -170.650450 where: bonds (distance) C4'-P energy: -48.302 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -43.729 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -14.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -333.462995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.462995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.462995 (E_RNA) where: Base-Base interactions energy: -186.911 where: short stacking energy: -91.644 Base-Backbone interact. energy: 0.216 local terms energy: -146.767650 where: bonds (distance) C4'-P energy: -48.909 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -26.188 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: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -975.406414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.406414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.406414 (E_RNA) where: Base-Base interactions energy: -671.590 where: short stacking energy: -289.254 Base-Backbone interact. energy: 2.622 local terms energy: -306.438821 where: bonds (distance) C4'-P energy: -61.170 bonds (distance) P-C4' energy: -48.554 flat angles C4'-P-C4' energy: -62.216 flat angles P-C4'-P energy: -48.363 tors. eta vs tors. theta energy: -86.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -930.825177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.825177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.825177 (E_RNA) where: Base-Base interactions energy: -647.119 where: short stacking energy: -293.743 Base-Backbone interact. energy: -1.181 local terms energy: -282.524736 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -63.215 flat angles P-C4'-P energy: -43.419 tors. eta vs tors. theta energy: -83.661 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: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -867.346555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.346555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.346555 (E_RNA) where: Base-Base interactions energy: -590.798 where: short stacking energy: -237.694 Base-Backbone interact. energy: -0.692 local terms energy: -275.855841 where: bonds (distance) C4'-P energy: -55.272 bonds (distance) P-C4' energy: -59.661 flat angles C4'-P-C4' energy: -57.311 flat angles P-C4'-P energy: -37.104 tors. eta vs tors. theta energy: -66.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -855.851029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.851029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.851029 (E_RNA) where: Base-Base interactions energy: -576.995 where: short stacking energy: -251.909 Base-Backbone interact. energy: -2.569 local terms energy: -276.287384 where: bonds (distance) C4'-P energy: -47.399 bonds (distance) P-C4' energy: -54.251 flat angles C4'-P-C4' energy: -60.586 flat angles P-C4'-P energy: -38.067 tors. eta vs tors. theta energy: -75.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -777.239412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.239412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.239412 (E_RNA) where: Base-Base interactions energy: -528.686 where: short stacking energy: -228.374 Base-Backbone interact. energy: -0.870 local terms energy: -247.683546 where: bonds (distance) C4'-P energy: -48.055 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -49.438 flat angles P-C4'-P energy: -39.100 tors. eta vs tors. theta energy: -62.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -798.553520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.553520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.553520 (E_RNA) where: Base-Base interactions energy: -580.326 where: short stacking energy: -227.577 Base-Backbone interact. energy: -1.397 local terms energy: -216.829943 where: bonds (distance) C4'-P energy: -46.595 bonds (distance) P-C4' energy: -50.879 flat angles C4'-P-C4' energy: -55.560 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -51.906 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: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -664.930186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.930186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.930186 (E_RNA) where: Base-Base interactions energy: -431.529 where: short stacking energy: -184.063 Base-Backbone interact. energy: -1.445 local terms energy: -231.956089 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -49.760 flat angles C4'-P-C4' energy: -51.658 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -49.061 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: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -630.976403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.976403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.976403 (E_RNA) where: Base-Base interactions energy: -422.441 where: short stacking energy: -174.152 Base-Backbone interact. energy: -0.925 local terms energy: -207.610499 where: bonds (distance) C4'-P energy: -52.346 bonds (distance) P-C4' energy: -50.974 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -42.468 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: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -365.672539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.672539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.672539 (E_RNA) where: Base-Base interactions energy: -202.796 where: short stacking energy: -86.205 Base-Backbone interact. energy: -0.744 local terms energy: -162.132191 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -33.074 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: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -326.281875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.281875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.281875 (E_RNA) where: Base-Base interactions energy: -181.296 where: short stacking energy: -96.756 Base-Backbone interact. energy: 2.592 local terms energy: -147.577897 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -36.948 flat angles P-C4'-P energy: -28.605 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: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -976.284847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.284847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.284847 (E_RNA) where: Base-Base interactions energy: -673.590 where: short stacking energy: -289.158 Base-Backbone interact. energy: -0.203 local terms energy: -302.492502 where: bonds (distance) C4'-P energy: -49.953 bonds (distance) P-C4' energy: -57.934 flat angles C4'-P-C4' energy: -68.809 flat angles P-C4'-P energy: -45.744 tors. eta vs tors. theta energy: -80.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -917.567035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.567035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.567035 (E_RNA) where: Base-Base interactions energy: -632.018 where: short stacking energy: -293.300 Base-Backbone interact. energy: -1.200 local terms energy: -284.348577 where: bonds (distance) C4'-P energy: -54.152 bonds (distance) P-C4' energy: -49.006 flat angles C4'-P-C4' energy: -61.103 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -83.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -869.337864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.337864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.337864 (E_RNA) where: Base-Base interactions energy: -614.849 where: short stacking energy: -249.842 Base-Backbone interact. energy: -1.149 local terms energy: -253.340232 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -48.756 flat angles C4'-P-C4' energy: -53.306 flat angles P-C4'-P energy: -41.429 tors. eta vs tors. theta energy: -66.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -866.312879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.312879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.312879 (E_RNA) where: Base-Base interactions energy: -595.900 where: short stacking energy: -272.862 Base-Backbone interact. energy: -2.344 local terms energy: -268.068967 where: bonds (distance) C4'-P energy: -52.633 bonds (distance) P-C4' energy: -48.208 flat angles C4'-P-C4' energy: -54.753 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -78.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -812.357133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.357133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.357133 (E_RNA) where: Base-Base interactions energy: -572.100 where: short stacking energy: -245.712 Base-Backbone interact. energy: -1.096 local terms energy: -239.161343 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -51.309 flat angles C4'-P-C4' energy: -56.635 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -53.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -775.088681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.088681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.088681 (E_RNA) where: Base-Base interactions energy: -529.254 where: short stacking energy: -237.459 Base-Backbone interact. energy: -0.589 local terms energy: -245.246391 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -60.729 flat angles C4'-P-C4' energy: -50.701 flat angles P-C4'-P energy: -32.224 tors. eta vs tors. theta energy: -55.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -630.050495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.050495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.050495 (E_RNA) where: Base-Base interactions energy: -428.341 where: short stacking energy: -183.389 Base-Backbone interact. energy: -0.828 local terms energy: -200.880681 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -50.912 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -39.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -619.342994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.342994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.342994 (E_RNA) where: Base-Base interactions energy: -428.346 where: short stacking energy: -188.868 Base-Backbone interact. energy: 0.435 local terms energy: -191.432346 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -44.172 flat angles C4'-P-C4' energy: -44.002 flat angles P-C4'-P energy: -32.219 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -348.375331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.375331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.375331 (E_RNA) where: Base-Base interactions energy: -178.445 where: short stacking energy: -106.100 Base-Backbone interact. energy: -0.474 local terms energy: -169.456451 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -52.696 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -11.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -324.783460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.783460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.783460 (E_RNA) where: Base-Base interactions energy: -173.753 where: short stacking energy: -90.271 Base-Backbone interact. energy: -1.448 local terms energy: -149.582167 where: bonds (distance) C4'-P energy: -45.957 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -37.830 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -9.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -992.368084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.368084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.368084 (E_RNA) where: Base-Base interactions energy: -708.223 where: short stacking energy: -296.125 Base-Backbone interact. energy: -1.451 local terms energy: -282.694201 where: bonds (distance) C4'-P energy: -48.700 bonds (distance) P-C4' energy: -54.752 flat angles C4'-P-C4' energy: -56.302 flat angles P-C4'-P energy: -40.092 tors. eta vs tors. theta energy: -82.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -899.452296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.452296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.452296 (E_RNA) where: Base-Base interactions energy: -640.090 where: short stacking energy: -252.952 Base-Backbone interact. energy: -0.628 local terms energy: -258.733727 where: bonds (distance) C4'-P energy: -46.831 bonds (distance) P-C4' energy: -47.440 flat angles C4'-P-C4' energy: -60.544 flat angles P-C4'-P energy: -40.788 tors. eta vs tors. theta energy: -63.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -900.391411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.391411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.391411 (E_RNA) where: Base-Base interactions energy: -637.473 where: short stacking energy: -283.523 Base-Backbone interact. energy: -0.248 local terms energy: -262.670386 where: bonds (distance) C4'-P energy: -46.467 bonds (distance) P-C4' energy: -54.873 flat angles C4'-P-C4' energy: -55.358 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -76.114 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: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -842.135396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.135396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.135396 (E_RNA) where: Base-Base interactions energy: -580.303 where: short stacking energy: -262.662 Base-Backbone interact. energy: -0.489 local terms energy: -261.342755 where: bonds (distance) C4'-P energy: -46.434 bonds (distance) P-C4' energy: -54.615 flat angles C4'-P-C4' energy: -55.115 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -70.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -789.320746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.320746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.320746 (E_RNA) where: Base-Base interactions energy: -551.443 where: short stacking energy: -205.083 Base-Backbone interact. energy: -3.548 local terms energy: -234.329527 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -51.991 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -41.714 tors. eta vs tors. theta energy: -52.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -739.299209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.299209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.299209 (E_RNA) where: Base-Base interactions energy: -527.904 where: short stacking energy: -227.728 Base-Backbone interact. energy: -0.258 local terms energy: -211.137642 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -52.994 flat angles C4'-P-C4' energy: -49.947 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -52.856 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: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -607.633913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.633913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.633913 (E_RNA) where: Base-Base interactions energy: -396.380 where: short stacking energy: -188.251 Base-Backbone interact. energy: -1.242 local terms energy: -210.011489 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -49.781 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -642.789452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.789452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.789452 (E_RNA) where: Base-Base interactions energy: -457.612 where: short stacking energy: -187.954 Base-Backbone interact. energy: 0.449 local terms energy: -185.627080 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -37.894 flat angles C4'-P-C4' energy: -40.238 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -371.680824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.680824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.680824 (E_RNA) where: Base-Base interactions energy: -208.580 where: short stacking energy: -125.774 Base-Backbone interact. energy: -0.340 local terms energy: -162.761285 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -38.864 flat angles C4'-P-C4' energy: -49.864 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -17.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -325.504728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.504728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.504728 (E_RNA) where: Base-Base interactions energy: -165.621 where: short stacking energy: -101.207 Base-Backbone interact. energy: 0.793 local terms energy: -160.677557 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -52.240 flat angles C4'-P-C4' energy: -36.487 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -2.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1000.994462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.994462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.994462 (E_RNA) where: Base-Base interactions energy: -695.630 where: short stacking energy: -289.838 Base-Backbone interact. energy: -1.534 local terms energy: -303.830274 where: bonds (distance) C4'-P energy: -52.485 bonds (distance) P-C4' energy: -63.550 flat angles C4'-P-C4' energy: -61.074 flat angles P-C4'-P energy: -45.407 tors. eta vs tors. theta energy: -81.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -910.657447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.657447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.657447 (E_RNA) where: Base-Base interactions energy: -649.864 where: short stacking energy: -260.288 Base-Backbone interact. energy: -0.129 local terms energy: -260.664670 where: bonds (distance) C4'-P energy: -48.868 bonds (distance) P-C4' energy: -55.592 flat angles C4'-P-C4' energy: -52.449 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -69.480 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: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -922.376915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.376915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.376915 (E_RNA) where: Base-Base interactions energy: -619.066 where: short stacking energy: -293.889 Base-Backbone interact. energy: -0.535 local terms energy: -302.776346 where: bonds (distance) C4'-P energy: -52.951 bonds (distance) P-C4' energy: -58.123 flat angles C4'-P-C4' energy: -62.499 flat angles P-C4'-P energy: -46.238 tors. eta vs tors. theta energy: -82.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -851.325824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.325824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.325824 (E_RNA) where: Base-Base interactions energy: -596.758 where: short stacking energy: -257.232 Base-Backbone interact. energy: -0.350 local terms energy: -254.217833 where: bonds (distance) C4'-P energy: -48.430 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -51.675 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -70.636 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: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -793.272282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.272282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.272282 (E_RNA) where: Base-Base interactions energy: -542.405 where: short stacking energy: -235.254 Base-Backbone interact. energy: -0.369 local terms energy: -250.498072 where: bonds (distance) C4'-P energy: -49.019 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -54.317 flat angles P-C4'-P energy: -41.866 tors. eta vs tors. theta energy: -56.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -793.355297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.355297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.355297 (E_RNA) where: Base-Base interactions energy: -560.868 where: short stacking energy: -215.821 Base-Backbone interact. energy: -1.237 local terms energy: -231.250567 where: bonds (distance) C4'-P energy: -46.728 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -59.447 flat angles P-C4'-P energy: -35.340 tors. eta vs tors. theta energy: -41.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -611.884269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.884269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.884269 (E_RNA) where: Base-Base interactions energy: -390.498 where: short stacking energy: -155.056 Base-Backbone interact. energy: -1.228 local terms energy: -220.157582 where: bonds (distance) C4'-P energy: -54.508 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -52.876 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -43.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -600.767943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.767943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.767943 (E_RNA) where: Base-Base interactions energy: -393.226 where: short stacking energy: -166.195 Base-Backbone interact. energy: -1.164 local terms energy: -206.378075 where: bonds (distance) C4'-P energy: -44.015 bonds (distance) P-C4' energy: -36.723 flat angles C4'-P-C4' energy: -50.895 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -387.277065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.277065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.277065 (E_RNA) where: Base-Base interactions energy: -206.001 where: short stacking energy: -105.386 Base-Backbone interact. energy: -0.689 local terms energy: -180.587197 where: bonds (distance) C4'-P energy: -47.090 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -51.476 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -9.992 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: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -304.811771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.811771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.811771 (E_RNA) where: Base-Base interactions energy: -161.091 where: short stacking energy: -81.455 Base-Backbone interact. energy: 0.167 local terms energy: -143.888359 where: bonds (distance) C4'-P energy: -45.059 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -48.206 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: 6.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -992.728273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.728273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.728273 (E_RNA) where: Base-Base interactions energy: -702.198 where: short stacking energy: -299.490 Base-Backbone interact. energy: -1.195 local terms energy: -289.335124 where: bonds (distance) C4'-P energy: -52.948 bonds (distance) P-C4' energy: -57.514 flat angles C4'-P-C4' energy: -59.030 flat angles P-C4'-P energy: -38.618 tors. eta vs tors. theta energy: -81.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -930.207274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.207274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.207274 (E_RNA) where: Base-Base interactions energy: -628.803 where: short stacking energy: -295.266 Base-Backbone interact. energy: 0.761 local terms energy: -302.165526 where: bonds (distance) C4'-P energy: -52.515 bonds (distance) P-C4' energy: -56.439 flat angles C4'-P-C4' energy: -60.407 flat angles P-C4'-P energy: -48.310 tors. eta vs tors. theta energy: -84.495 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: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -901.615916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.615916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.615916 (E_RNA) where: Base-Base interactions energy: -635.485 where: short stacking energy: -267.901 Base-Backbone interact. energy: -1.058 local terms energy: -265.072442 where: bonds (distance) C4'-P energy: -48.338 bonds (distance) P-C4' energy: -55.306 flat angles C4'-P-C4' energy: -54.727 flat angles P-C4'-P energy: -38.573 tors. eta vs tors. theta energy: -68.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -833.896145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.896145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.896145 (E_RNA) where: Base-Base interactions energy: -576.191 where: short stacking energy: -245.031 Base-Backbone interact. energy: -1.324 local terms energy: -256.381622 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -50.215 flat angles C4'-P-C4' energy: -63.631 flat angles P-C4'-P energy: -35.937 tors. eta vs tors. theta energy: -63.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -781.110243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.110243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.110243 (E_RNA) where: Base-Base interactions energy: -528.982 where: short stacking energy: -237.169 Base-Backbone interact. energy: -0.654 local terms energy: -251.474203 where: bonds (distance) C4'-P energy: -52.147 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -55.934 flat angles P-C4'-P energy: -39.417 tors. eta vs tors. theta energy: -58.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -763.132452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.132452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.132452 (E_RNA) where: Base-Base interactions energy: -546.898 where: short stacking energy: -219.899 Base-Backbone interact. energy: 0.302 local terms energy: -216.535934 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -41.542 flat angles C4'-P-C4' energy: -53.193 flat angles P-C4'-P energy: -39.514 tors. eta vs tors. theta energy: -42.489 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: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -610.514224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.514224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.514224 (E_RNA) where: Base-Base interactions energy: -404.317 where: short stacking energy: -180.969 Base-Backbone interact. energy: -0.103 local terms energy: -206.093806 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -43.887 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -43.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -626.577290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.577290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.577290 (E_RNA) where: Base-Base interactions energy: -411.089 where: short stacking energy: -189.593 Base-Backbone interact. energy: -0.592 local terms energy: -214.896904 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -57.338 flat angles C4'-P-C4' energy: -45.393 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -399.252331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.252331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.252331 (E_RNA) where: Base-Base interactions energy: -202.968 where: short stacking energy: -105.044 Base-Backbone interact. energy: -1.527 local terms energy: -194.756705 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -55.297 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -18.729 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: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -329.484111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.484111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.484111 (E_RNA) where: Base-Base interactions energy: -187.697 where: short stacking energy: -105.893 Base-Backbone interact. energy: -0.638 local terms energy: -141.148905 where: bonds (distance) C4'-P energy: -41.212 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -24.447 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: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1003.203013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.203013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.203013 (E_RNA) where: Base-Base interactions energy: -711.148 where: short stacking energy: -302.272 Base-Backbone interact. energy: -1.823 local terms energy: -290.232015 where: bonds (distance) C4'-P energy: -48.711 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -61.584 flat angles P-C4'-P energy: -47.832 tors. eta vs tors. theta energy: -82.356 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: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -932.555996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.555996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.555996 (E_RNA) where: Base-Base interactions energy: -644.915 where: short stacking energy: -294.972 Base-Backbone interact. energy: -0.854 local terms energy: -286.786777 where: bonds (distance) C4'-P energy: -49.975 bonds (distance) P-C4' energy: -54.895 flat angles C4'-P-C4' energy: -59.832 flat angles P-C4'-P energy: -36.995 tors. eta vs tors. theta energy: -85.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -870.941544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.941544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.941544 (E_RNA) where: Base-Base interactions energy: -626.626 where: short stacking energy: -252.074 Base-Backbone interact. energy: 0.295 local terms energy: -244.610619 where: bonds (distance) C4'-P energy: -53.358 bonds (distance) P-C4' energy: -46.042 flat angles C4'-P-C4' energy: -53.647 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -67.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -871.553577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.553577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.553577 (E_RNA) where: Base-Base interactions energy: -607.420 where: short stacking energy: -265.914 Base-Backbone interact. energy: 1.339 local terms energy: -265.472754 where: bonds (distance) C4'-P energy: -52.740 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -38.608 tors. eta vs tors. theta energy: -81.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -784.322638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.322638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.322638 (E_RNA) where: Base-Base interactions energy: -534.300 where: short stacking energy: -222.809 Base-Backbone interact. energy: -1.026 local terms energy: -248.996925 where: bonds (distance) C4'-P energy: -57.195 bonds (distance) P-C4' energy: -51.301 flat angles C4'-P-C4' energy: -52.733 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -50.776 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: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -789.091418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.091418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.091418 (E_RNA) where: Base-Base interactions energy: -543.447 where: short stacking energy: -217.408 Base-Backbone interact. energy: -1.470 local terms energy: -244.174576 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -46.660 flat angles C4'-P-C4' energy: -57.126 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -60.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -632.619343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.619343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.619343 (E_RNA) where: Base-Base interactions energy: -423.305 where: short stacking energy: -175.747 Base-Backbone interact. energy: -1.182 local terms energy: -208.132579 where: bonds (distance) C4'-P energy: -46.479 bonds (distance) P-C4' energy: -45.972 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -620.129762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.129762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.129762 (E_RNA) where: Base-Base interactions energy: -406.540 where: short stacking energy: -192.734 Base-Backbone interact. energy: -0.912 local terms energy: -212.678267 where: bonds (distance) C4'-P energy: -45.462 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -53.238 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -379.257057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.257057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.257057 (E_RNA) where: Base-Base interactions energy: -205.516 where: short stacking energy: -104.736 Base-Backbone interact. energy: -0.618 local terms energy: -173.122622 where: bonds (distance) C4'-P energy: -55.658 bonds (distance) P-C4' energy: -49.737 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -4.382 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: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -341.152965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.152965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.152965 (E_RNA) where: Base-Base interactions energy: -176.464 where: short stacking energy: -86.366 Base-Backbone interact. energy: -0.954 local terms energy: -163.734274 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -52.634 flat angles C4'-P-C4' energy: -47.334 flat angles P-C4'-P energy: -20.159 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: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -995.277721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.277721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.277721 (E_RNA) where: Base-Base interactions energy: -694.621 where: short stacking energy: -300.930 Base-Backbone interact. energy: -1.035 local terms energy: -299.621888 where: bonds (distance) C4'-P energy: -55.363 bonds (distance) P-C4' energy: -51.837 flat angles C4'-P-C4' energy: -65.347 flat angles P-C4'-P energy: -40.991 tors. eta vs tors. theta energy: -86.083 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: 297 Temperature: 0.950000 Total energy: -902.181050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.181050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.181050 (E_RNA) where: Base-Base interactions energy: -630.674 where: short stacking energy: -258.153 Base-Backbone interact. energy: -0.778 local terms energy: -270.729603 where: bonds (distance) C4'-P energy: -48.070 bonds (distance) P-C4' energy: -59.869 flat angles C4'-P-C4' energy: -53.180 flat angles P-C4'-P energy: -40.654 tors. eta vs tors. theta energy: -68.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -893.921488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.921488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.921488 (E_RNA) where: Base-Base interactions energy: -622.742 where: short stacking energy: -280.737 Base-Backbone interact. energy: -0.483 local terms energy: -270.697343 where: bonds (distance) C4'-P energy: -50.050 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -62.079 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -79.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -859.157224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.157224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.157224 (E_RNA) where: Base-Base interactions energy: -590.896 where: short stacking energy: -273.796 Base-Backbone interact. energy: -0.820 local terms energy: -267.440766 where: bonds (distance) C4'-P energy: -47.153 bonds (distance) P-C4' energy: -53.349 flat angles C4'-P-C4' energy: -53.452 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -79.214 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: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -792.326309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.326309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.326309 (E_RNA) where: Base-Base interactions energy: -530.950 where: short stacking energy: -230.494 Base-Backbone interact. energy: 1.819 local terms energy: -263.194591 where: bonds (distance) C4'-P energy: -55.054 bonds (distance) P-C4' energy: -57.000 flat angles C4'-P-C4' energy: -53.714 flat angles P-C4'-P energy: -40.446 tors. eta vs tors. theta energy: -56.981 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: 297 Temperature: 1.150000 Total energy: -769.314988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.314988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.314988 (E_RNA) where: Base-Base interactions energy: -527.261 where: short stacking energy: -209.413 Base-Backbone interact. energy: 0.301 local terms energy: -242.355103 where: bonds (distance) C4'-P energy: -49.788 bonds (distance) P-C4' energy: -50.096 flat angles C4'-P-C4' energy: -54.950 flat angles P-C4'-P energy: -39.096 tors. eta vs tors. theta energy: -48.424 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: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -631.794295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.794295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.794295 (E_RNA) where: Base-Base interactions energy: -426.134 where: short stacking energy: -178.965 Base-Backbone interact. energy: -5.178 local terms energy: -200.482309 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -54.433 flat angles C4'-P-C4' energy: -51.879 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -36.182 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: 297 Temperature: 1.250000 Total energy: -653.055700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.055700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.055700 (E_RNA) where: Base-Base interactions energy: -423.599 where: short stacking energy: -194.529 Base-Backbone interact. energy: -0.954 local terms energy: -228.502366 where: bonds (distance) C4'-P energy: -48.748 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -53.817 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -58.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -383.622704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.622704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.622704 (E_RNA) where: Base-Base interactions energy: -223.614 where: short stacking energy: -111.426 Base-Backbone interact. energy: 1.672 local terms energy: -161.680736 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -55.700 flat angles C4'-P-C4' energy: -43.104 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -0.266 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: 297 Temperature: 1.350000 Total energy: -339.712364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.712364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.712364 (E_RNA) where: Base-Base interactions energy: -181.600 where: short stacking energy: -106.874 Base-Backbone interact. energy: -1.554 local terms energy: -156.558584 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -10.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -993.256296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.256296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.256296 (E_RNA) where: Base-Base interactions energy: -714.200 where: short stacking energy: -296.054 Base-Backbone interact. energy: -0.065 local terms energy: -278.991413 where: bonds (distance) C4'-P energy: -53.897 bonds (distance) P-C4' energy: -52.312 flat angles C4'-P-C4' energy: -58.883 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -79.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -906.149039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.149039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.149039 (E_RNA) where: Base-Base interactions energy: -622.395 where: short stacking energy: -243.079 Base-Backbone interact. energy: -2.101 local terms energy: -281.652959 where: bonds (distance) C4'-P energy: -51.413 bonds (distance) P-C4' energy: -50.779 flat angles C4'-P-C4' energy: -64.251 flat angles P-C4'-P energy: -51.467 tors. eta vs tors. theta energy: -63.743 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: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -875.728369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.728369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.728369 (E_RNA) where: Base-Base interactions energy: -600.599 where: short stacking energy: -269.997 Base-Backbone interact. energy: 0.150 local terms energy: -275.279318 where: bonds (distance) C4'-P energy: -55.190 bonds (distance) P-C4' energy: -58.743 flat angles C4'-P-C4' energy: -49.131 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -76.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -875.959537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.959537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.959537 (E_RNA) where: Base-Base interactions energy: -596.647 where: short stacking energy: -256.016 Base-Backbone interact. energy: 0.559 local terms energy: -279.870660 where: bonds (distance) C4'-P energy: -47.857 bonds (distance) P-C4' energy: -49.106 flat angles C4'-P-C4' energy: -56.467 flat angles P-C4'-P energy: -44.355 tors. eta vs tors. theta energy: -82.085 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: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -737.229038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.229038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.229038 (E_RNA) where: Base-Base interactions energy: -506.206 where: short stacking energy: -199.470 Base-Backbone interact. energy: -3.199 local terms energy: -227.824258 where: bonds (distance) C4'-P energy: -43.440 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -57.071 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -769.146274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.146274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.146274 (E_RNA) where: Base-Base interactions energy: -536.185 where: short stacking energy: -225.519 Base-Backbone interact. energy: -1.610 local terms energy: -231.350972 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -41.519 tors. eta vs tors. theta energy: -60.830 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: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -672.059371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.059371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.059371 (E_RNA) where: Base-Base interactions energy: -452.285 where: short stacking energy: -200.763 Base-Backbone interact. energy: -0.861 local terms energy: -218.913101 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -49.874 flat angles C4'-P-C4' energy: -57.468 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -599.491652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.491652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.491652 (E_RNA) where: Base-Base interactions energy: -384.909 where: short stacking energy: -186.689 Base-Backbone interact. energy: -2.807 local terms energy: -211.775370 where: bonds (distance) C4'-P energy: -40.629 bonds (distance) P-C4' energy: -50.723 flat angles C4'-P-C4' energy: -55.274 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -40.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -411.809727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.809727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.809727 (E_RNA) where: Base-Base interactions energy: -245.884 where: short stacking energy: -127.032 Base-Backbone interact. energy: 0.416 local terms energy: -166.341376 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -10.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -310.987457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.987457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.987457 (E_RNA) where: Base-Base interactions energy: -150.886 where: short stacking energy: -82.687 Base-Backbone interact. energy: -1.672 local terms energy: -158.430095 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -49.352 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: 6.011 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: 299 Temperature: 0.900000 Total energy: -983.037539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.037539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.037539 (E_RNA) where: Base-Base interactions energy: -680.099 where: short stacking energy: -295.555 Base-Backbone interact. energy: -2.556 local terms energy: -300.382229 where: bonds (distance) C4'-P energy: -53.830 bonds (distance) P-C4' energy: -59.146 flat angles C4'-P-C4' energy: -55.171 flat angles P-C4'-P energy: -43.907 tors. eta vs tors. theta energy: -88.329 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: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -920.077513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.077513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.077513 (E_RNA) where: Base-Base interactions energy: -641.522 where: short stacking energy: -273.836 Base-Backbone interact. energy: -0.684 local terms energy: -277.871100 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -59.467 flat angles C4'-P-C4' energy: -60.094 flat angles P-C4'-P energy: -39.901 tors. eta vs tors. theta energy: -77.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -868.510002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.510002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.510002 (E_RNA) where: Base-Base interactions energy: -601.795 where: short stacking energy: -263.671 Base-Backbone interact. energy: -1.867 local terms energy: -264.847828 where: bonds (distance) C4'-P energy: -52.081 bonds (distance) P-C4' energy: -48.842 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -36.939 tors. eta vs tors. theta energy: -76.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -865.679964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.679964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.679964 (E_RNA) where: Base-Base interactions energy: -595.905 where: short stacking energy: -257.945 Base-Backbone interact. energy: -0.413 local terms energy: -269.361618 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -45.995 flat angles C4'-P-C4' energy: -57.854 flat angles P-C4'-P energy: -40.268 tors. eta vs tors. theta energy: -74.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -772.788356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.788356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.788356 (E_RNA) where: Base-Base interactions energy: -535.477 where: short stacking energy: -223.028 Base-Backbone interact. energy: -3.178 local terms energy: -234.133502 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -53.880 flat angles C4'-P-C4' energy: -46.898 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -63.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -770.438788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.438788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.438788 (E_RNA) where: Base-Base interactions energy: -543.038 where: short stacking energy: -216.918 Base-Backbone interact. energy: 1.399 local terms energy: -228.799495 where: bonds (distance) C4'-P energy: -53.110 bonds (distance) P-C4' energy: -51.323 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -52.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -698.640464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.640464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.640464 (E_RNA) where: Base-Base interactions energy: -469.516 where: short stacking energy: -192.611 Base-Backbone interact. energy: -0.710 local terms energy: -228.414505 where: bonds (distance) C4'-P energy: -50.926 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -36.915 tors. eta vs tors. theta energy: -43.885 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: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -574.492620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.492620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.492620 (E_RNA) where: Base-Base interactions energy: -379.043 where: short stacking energy: -165.195 Base-Backbone interact. energy: -0.556 local terms energy: -194.893233 where: bonds (distance) C4'-P energy: -33.849 bonds (distance) P-C4' energy: -46.644 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -37.032 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -417.004423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.004423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.004423 (E_RNA) where: Base-Base interactions energy: -239.222 where: short stacking energy: -109.731 Base-Backbone interact. energy: -1.612 local terms energy: -176.170063 where: bonds (distance) C4'-P energy: -50.006 bonds (distance) P-C4' energy: -51.409 flat angles C4'-P-C4' energy: -37.537 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -9.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -310.054115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.054115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.054115 (E_RNA) where: Base-Base interactions energy: -154.918 where: short stacking energy: -97.405 Base-Backbone interact. energy: 0.455 local terms energy: -155.591287 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -52.296 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -0.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -992.831920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.831920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.831920 (E_RNA) where: Base-Base interactions energy: -705.980 where: short stacking energy: -301.014 Base-Backbone interact. energy: -0.022 local terms energy: -286.830470 where: bonds (distance) C4'-P energy: -51.084 bonds (distance) P-C4' energy: -55.915 flat angles C4'-P-C4' energy: -55.864 flat angles P-C4'-P energy: -43.926 tors. eta vs tors. theta energy: -80.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -911.548435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.548435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.548435 (E_RNA) where: Base-Base interactions energy: -635.896 where: short stacking energy: -264.406 Base-Backbone interact. energy: -1.022 local terms energy: -274.630807 where: bonds (distance) C4'-P energy: -49.402 bonds (distance) P-C4' energy: -49.105 flat angles C4'-P-C4' energy: -61.911 flat angles P-C4'-P energy: -41.055 tors. eta vs tors. theta energy: -73.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -879.125899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.125899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.125899 (E_RNA) where: Base-Base interactions energy: -618.296 where: short stacking energy: -260.798 Base-Backbone interact. energy: -0.950 local terms energy: -259.879759 where: bonds (distance) C4'-P energy: -48.615 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -54.195 flat angles P-C4'-P energy: -40.139 tors. eta vs tors. theta energy: -73.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -870.912245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.912245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.912245 (E_RNA) where: Base-Base interactions energy: -601.694 where: short stacking energy: -279.145 Base-Backbone interact. energy: -0.100 local terms energy: -269.118213 where: bonds (distance) C4'-P energy: -44.166 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -59.880 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -80.583 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: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -789.101987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.101987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.101987 (E_RNA) where: Base-Base interactions energy: -539.373 where: short stacking energy: -220.154 Base-Backbone interact. energy: -0.682 local terms energy: -249.046886 where: bonds (distance) C4'-P energy: -49.659 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -57.775 flat angles P-C4'-P energy: -39.072 tors. eta vs tors. theta energy: -57.412 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: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -798.146559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.146559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.146559 (E_RNA) where: Base-Base interactions energy: -535.092 where: short stacking energy: -240.017 Base-Backbone interact. energy: -0.426 local terms energy: -262.628866 where: bonds (distance) C4'-P energy: -52.569 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -60.337 flat angles P-C4'-P energy: -40.015 tors. eta vs tors. theta energy: -63.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -653.484160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.484160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.484160 (E_RNA) where: Base-Base interactions energy: -454.694 where: short stacking energy: -198.552 Base-Backbone interact. energy: -1.317 local terms energy: -197.472845 where: bonds (distance) C4'-P energy: -45.660 bonds (distance) P-C4' energy: -48.243 flat angles C4'-P-C4' energy: -42.286 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -561.890102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.890102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.890102 (E_RNA) where: Base-Base interactions energy: -387.400 where: short stacking energy: -166.221 Base-Backbone interact. energy: -0.158 local terms energy: -174.332584 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -45.749 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -32.826 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: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -413.725676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.725676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.725676 (E_RNA) where: Base-Base interactions energy: -236.616 where: short stacking energy: -117.472 Base-Backbone interact. energy: -1.909 local terms energy: -175.200614 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -35.803 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: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -311.955259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.955259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.955259 (E_RNA) where: Base-Base interactions energy: -168.103 where: short stacking energy: -85.369 Base-Backbone interact. energy: 0.233 local terms energy: -144.085465 where: bonds (distance) C4'-P energy: -35.324 bonds (distance) P-C4' energy: -39.814 flat angles C4'-P-C4' energy: -41.431 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: 6.733 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: 301 Temperature: 0.900000 Total energy: -993.325733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.325733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.325733 (E_RNA) where: Base-Base interactions energy: -707.650 where: short stacking energy: -296.758 Base-Backbone interact. energy: -2.285 local terms energy: -283.390712 where: bonds (distance) C4'-P energy: -55.293 bonds (distance) P-C4' energy: -47.385 flat angles C4'-P-C4' energy: -57.088 flat angles P-C4'-P energy: -43.560 tors. eta vs tors. theta energy: -80.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -928.125644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.125644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.125644 (E_RNA) where: Base-Base interactions energy: -651.614 where: short stacking energy: -269.726 Base-Backbone interact. energy: -1.549 local terms energy: -274.963294 where: bonds (distance) C4'-P energy: -49.590 bonds (distance) P-C4' energy: -47.694 flat angles C4'-P-C4' energy: -59.724 flat angles P-C4'-P energy: -39.436 tors. eta vs tors. theta energy: -78.519 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: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -882.608500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.608500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.608500 (E_RNA) where: Base-Base interactions energy: -608.493 where: short stacking energy: -284.696 Base-Backbone interact. energy: 0.071 local terms energy: -274.186422 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -53.421 flat angles C4'-P-C4' energy: -56.805 flat angles P-C4'-P energy: -46.596 tors. eta vs tors. theta energy: -74.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -890.347024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.347024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.347024 (E_RNA) where: Base-Base interactions energy: -609.388 where: short stacking energy: -278.816 Base-Backbone interact. energy: -1.152 local terms energy: -279.807233 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -54.901 flat angles C4'-P-C4' energy: -63.229 flat angles P-C4'-P energy: -35.981 tors. eta vs tors. theta energy: -82.535 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: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -773.145578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.145578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.145578 (E_RNA) where: Base-Base interactions energy: -521.468 where: short stacking energy: -215.556 Base-Backbone interact. energy: -1.885 local terms energy: -249.792645 where: bonds (distance) C4'-P energy: -56.188 bonds (distance) P-C4' energy: -57.498 flat angles C4'-P-C4' energy: -58.063 flat angles P-C4'-P energy: -35.919 tors. eta vs tors. theta energy: -42.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -763.406308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.406308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.406308 (E_RNA) where: Base-Base interactions energy: -523.991 where: short stacking energy: -238.096 Base-Backbone interact. energy: -0.503 local terms energy: -238.912413 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -53.813 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -55.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -632.156583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.156583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.156583 (E_RNA) where: Base-Base interactions energy: -425.657 where: short stacking energy: -171.449 Base-Backbone interact. energy: 1.782 local terms energy: -208.281189 where: bonds (distance) C4'-P energy: -50.472 bonds (distance) P-C4' energy: -48.046 flat angles C4'-P-C4' energy: -47.921 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -36.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -579.080277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.080277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.080277 (E_RNA) where: Base-Base interactions energy: -388.677 where: short stacking energy: -174.565 Base-Backbone interact. energy: 0.098 local terms energy: -190.501723 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -47.901 flat angles C4'-P-C4' energy: -38.655 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -29.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -428.936949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.936949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.936949 (E_RNA) where: Base-Base interactions energy: -255.751 where: short stacking energy: -118.935 Base-Backbone interact. energy: 3.460 local terms energy: -176.646609 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -49.299 flat angles C4'-P-C4' energy: -38.465 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -15.812 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: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -361.765150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.765150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.765150 (E_RNA) where: Base-Base interactions energy: -191.053 where: short stacking energy: -100.589 Base-Backbone interact. energy: -2.228 local terms energy: -168.483620 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -8.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -994.704585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.704585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.704585 (E_RNA) where: Base-Base interactions energy: -704.595 where: short stacking energy: -296.407 Base-Backbone interact. energy: 0.425 local terms energy: -290.535250 where: bonds (distance) C4'-P energy: -54.212 bonds (distance) P-C4' energy: -53.876 flat angles C4'-P-C4' energy: -55.659 flat angles P-C4'-P energy: -42.651 tors. eta vs tors. theta energy: -84.137 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: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -929.370603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.370603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.370603 (E_RNA) where: Base-Base interactions energy: -649.619 where: short stacking energy: -273.980 Base-Backbone interact. energy: -0.290 local terms energy: -279.461277 where: bonds (distance) C4'-P energy: -51.972 bonds (distance) P-C4' energy: -54.882 flat angles C4'-P-C4' energy: -55.058 flat angles P-C4'-P energy: -36.261 tors. eta vs tors. theta energy: -81.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -910.917587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.917587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.917587 (E_RNA) where: Base-Base interactions energy: -616.360 where: short stacking energy: -293.981 Base-Backbone interact. energy: -0.947 local terms energy: -293.610329 where: bonds (distance) C4'-P energy: -53.502 bonds (distance) P-C4' energy: -52.613 flat angles C4'-P-C4' energy: -63.535 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -82.541 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: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -855.531626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.531626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.531626 (E_RNA) where: Base-Base interactions energy: -598.741 where: short stacking energy: -255.695 Base-Backbone interact. energy: 6.046 local terms energy: -262.837090 where: bonds (distance) C4'-P energy: -49.907 bonds (distance) P-C4' energy: -49.275 flat angles C4'-P-C4' energy: -63.114 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -67.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -790.367092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.367092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.367092 (E_RNA) where: Base-Base interactions energy: -536.813 where: short stacking energy: -221.339 Base-Backbone interact. energy: -1.650 local terms energy: -251.904460 where: bonds (distance) C4'-P energy: -52.235 bonds (distance) P-C4' energy: -49.733 flat angles C4'-P-C4' energy: -55.338 flat angles P-C4'-P energy: -35.629 tors. eta vs tors. theta energy: -58.969 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: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -766.270590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.270590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.270590 (E_RNA) where: Base-Base interactions energy: -533.124 where: short stacking energy: -231.501 Base-Backbone interact. energy: -0.677 local terms energy: -232.468954 where: bonds (distance) C4'-P energy: -43.528 bonds (distance) P-C4' energy: -49.104 flat angles C4'-P-C4' energy: -54.436 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -52.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -647.123959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.123959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.123959 (E_RNA) where: Base-Base interactions energy: -429.396 where: short stacking energy: -177.082 Base-Backbone interact. energy: -1.894 local terms energy: -215.833917 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -51.312 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -43.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -590.512718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.512718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.512718 (E_RNA) where: Base-Base interactions energy: -400.328 where: short stacking energy: -178.522 Base-Backbone interact. energy: -0.816 local terms energy: -189.368163 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -51.455 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -32.882 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: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -414.636021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.636021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.636021 (E_RNA) where: Base-Base interactions energy: -236.954 where: short stacking energy: -120.805 Base-Backbone interact. energy: 2.079 local terms energy: -179.761150 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -51.646 flat angles C4'-P-C4' energy: -38.218 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -22.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -347.736503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.736503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.736503 (E_RNA) where: Base-Base interactions energy: -189.683 where: short stacking energy: -112.167 Base-Backbone interact. energy: -2.194 local terms energy: -155.859443 where: bonds (distance) C4'-P energy: -49.403 bonds (distance) P-C4' energy: -44.924 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -1.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -990.886910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.886910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.886910 (E_RNA) where: Base-Base interactions energy: -699.247 where: short stacking energy: -299.644 Base-Backbone interact. energy: -1.041 local terms energy: -290.598776 where: bonds (distance) C4'-P energy: -51.472 bonds (distance) P-C4' energy: -51.454 flat angles C4'-P-C4' energy: -61.268 flat angles P-C4'-P energy: -45.626 tors. eta vs tors. theta energy: -80.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -920.040951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.040951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.040951 (E_RNA) where: Base-Base interactions energy: -619.906 where: short stacking energy: -282.284 Base-Backbone interact. energy: -1.800 local terms energy: -298.335393 where: bonds (distance) C4'-P energy: -53.882 bonds (distance) P-C4' energy: -61.628 flat angles C4'-P-C4' energy: -59.229 flat angles P-C4'-P energy: -38.127 tors. eta vs tors. theta energy: -85.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -897.464625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.464625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.464625 (E_RNA) where: Base-Base interactions energy: -634.470 where: short stacking energy: -250.287 Base-Backbone interact. energy: -0.831 local terms energy: -262.163212 where: bonds (distance) C4'-P energy: -39.130 bonds (distance) P-C4' energy: -54.375 flat angles C4'-P-C4' energy: -57.996 flat angles P-C4'-P energy: -40.439 tors. eta vs tors. theta energy: -70.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -867.449143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.449143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.449143 (E_RNA) where: Base-Base interactions energy: -609.424 where: short stacking energy: -270.574 Base-Backbone interact. energy: -0.702 local terms energy: -257.323410 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -61.163 flat angles P-C4'-P energy: -35.743 tors. eta vs tors. theta energy: -74.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -820.822178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.822178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.822178 (E_RNA) where: Base-Base interactions energy: -558.498 where: short stacking energy: -230.218 Base-Backbone interact. energy: -2.330 local terms energy: -259.993921 where: bonds (distance) C4'-P energy: -56.175 bonds (distance) P-C4' energy: -57.439 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -41.257 tors. eta vs tors. theta energy: -60.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -767.565314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.565314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.565314 (E_RNA) where: Base-Base interactions energy: -540.791 where: short stacking energy: -214.695 Base-Backbone interact. energy: -1.279 local terms energy: -225.495905 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -58.354 flat angles C4'-P-C4' energy: -52.338 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -685.237686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.237686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.237686 (E_RNA) where: Base-Base interactions energy: -449.086 where: short stacking energy: -200.381 Base-Backbone interact. energy: -1.876 local terms energy: -234.274908 where: bonds (distance) C4'-P energy: -33.788 bonds (distance) P-C4' energy: -50.232 flat angles C4'-P-C4' energy: -58.240 flat angles P-C4'-P energy: -35.338 tors. eta vs tors. theta energy: -56.677 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: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -539.821628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.821628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.821628 (E_RNA) where: Base-Base interactions energy: -363.994 where: short stacking energy: -162.012 Base-Backbone interact. energy: 0.247 local terms energy: -176.074226 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -49.778 flat angles C4'-P-C4' energy: -47.503 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -22.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -442.520789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.520789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.520789 (E_RNA) where: Base-Base interactions energy: -251.219 where: short stacking energy: -143.435 Base-Backbone interact. energy: -0.645 local terms energy: -190.656826 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -50.826 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -23.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -327.853567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.853567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.853567 (E_RNA) where: Base-Base interactions energy: -173.334 where: short stacking energy: -109.349 Base-Backbone interact. energy: -3.168 local terms energy: -151.351374 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -13.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -991.541808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.541808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.541808 (E_RNA) where: Base-Base interactions energy: -696.372 where: short stacking energy: -299.515 Base-Backbone interact. energy: 1.145 local terms energy: -296.314287 where: bonds (distance) C4'-P energy: -53.012 bonds (distance) P-C4' energy: -55.584 flat angles C4'-P-C4' energy: -57.219 flat angles P-C4'-P energy: -43.973 tors. eta vs tors. theta energy: -86.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -915.094810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.094810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.094810 (E_RNA) where: Base-Base interactions energy: -635.393 where: short stacking energy: -296.173 Base-Backbone interact. energy: -0.170 local terms energy: -279.532205 where: bonds (distance) C4'-P energy: -47.759 bonds (distance) P-C4' energy: -54.548 flat angles C4'-P-C4' energy: -53.654 flat angles P-C4'-P energy: -44.502 tors. eta vs tors. theta energy: -79.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -874.849468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.849468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.849468 (E_RNA) where: Base-Base interactions energy: -604.525 where: short stacking energy: -248.771 Base-Backbone interact. energy: 0.071 local terms energy: -270.395691 where: bonds (distance) C4'-P energy: -54.527 bonds (distance) P-C4' energy: -46.292 flat angles C4'-P-C4' energy: -62.151 flat angles P-C4'-P energy: -38.434 tors. eta vs tors. theta energy: -68.992 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: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -873.911510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.911510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.911510 (E_RNA) where: Base-Base interactions energy: -594.268 where: short stacking energy: -258.675 Base-Backbone interact. energy: -1.048 local terms energy: -278.595792 where: bonds (distance) C4'-P energy: -52.006 bonds (distance) P-C4' energy: -56.577 flat angles C4'-P-C4' energy: -48.762 flat angles P-C4'-P energy: -47.375 tors. eta vs tors. theta energy: -73.875 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: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -834.793553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.793553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.793553 (E_RNA) where: Base-Base interactions energy: -587.122 where: short stacking energy: -245.023 Base-Backbone interact. energy: -0.056 local terms energy: -247.615421 where: bonds (distance) C4'-P energy: -47.579 bonds (distance) P-C4' energy: -52.989 flat angles C4'-P-C4' energy: -56.363 flat angles P-C4'-P energy: -37.177 tors. eta vs tors. theta energy: -53.508 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: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -766.508338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.508338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.508338 (E_RNA) where: Base-Base interactions energy: -554.771 where: short stacking energy: -229.185 Base-Backbone interact. energy: 0.808 local terms energy: -212.545579 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -46.400 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -61.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -672.518282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.518282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.518282 (E_RNA) where: Base-Base interactions energy: -450.150 where: short stacking energy: -188.332 Base-Backbone interact. energy: -1.556 local terms energy: -220.812089 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -56.400 flat angles C4'-P-C4' energy: -48.616 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -590.930812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.930812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.930812 (E_RNA) where: Base-Base interactions energy: -400.313 where: short stacking energy: -157.259 Base-Backbone interact. energy: -1.744 local terms energy: -188.873952 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -55.038 flat angles C4'-P-C4' energy: -47.543 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -27.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -434.765510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.765510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.765510 (E_RNA) where: Base-Base interactions energy: -255.506 where: short stacking energy: -126.452 Base-Backbone interact. energy: 0.327 local terms energy: -179.586293 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -48.399 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -14.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -356.033961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.033961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.033961 (E_RNA) where: Base-Base interactions energy: -175.356 where: short stacking energy: -91.550 Base-Backbone interact. energy: 0.801 local terms energy: -181.479526 where: bonds (distance) C4'-P energy: -60.866 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -31.773 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: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -997.295011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.295011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.295011 (E_RNA) where: Base-Base interactions energy: -703.977 where: short stacking energy: -308.381 Base-Backbone interact. energy: -0.045 local terms energy: -293.272476 where: bonds (distance) C4'-P energy: -59.752 bonds (distance) P-C4' energy: -53.783 flat angles C4'-P-C4' energy: -60.463 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -87.056 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: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -924.636482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.636482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.636482 (E_RNA) where: Base-Base interactions energy: -636.184 where: short stacking energy: -282.517 Base-Backbone interact. energy: -0.911 local terms energy: -287.541777 where: bonds (distance) C4'-P energy: -54.015 bonds (distance) P-C4' energy: -54.241 flat angles C4'-P-C4' energy: -57.540 flat angles P-C4'-P energy: -45.954 tors. eta vs tors. theta energy: -75.792 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: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -875.647525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.647525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.647525 (E_RNA) where: Base-Base interactions energy: -610.363 where: short stacking energy: -268.612 Base-Backbone interact. energy: -0.935 local terms energy: -264.348858 where: bonds (distance) C4'-P energy: -48.383 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -57.891 flat angles P-C4'-P energy: -37.881 tors. eta vs tors. theta energy: -72.051 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: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -828.873304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.873304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.873304 (E_RNA) where: Base-Base interactions energy: -583.133 where: short stacking energy: -225.787 Base-Backbone interact. energy: -0.003 local terms energy: -245.738159 where: bonds (distance) C4'-P energy: -54.152 bonds (distance) P-C4' energy: -58.064 flat angles C4'-P-C4' energy: -50.189 flat angles P-C4'-P energy: -36.034 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -864.411774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.411774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.411774 (E_RNA) where: Base-Base interactions energy: -591.809 where: short stacking energy: -243.893 Base-Backbone interact. energy: -0.859 local terms energy: -271.743580 where: bonds (distance) C4'-P energy: -54.023 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -59.767 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: -72.283 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: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -713.266401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.266401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.266401 (E_RNA) where: Base-Base interactions energy: -487.432 where: short stacking energy: -216.317 Base-Backbone interact. energy: -2.034 local terms energy: -223.800470 where: bonds (distance) C4'-P energy: -33.906 bonds (distance) P-C4' energy: -52.668 flat angles C4'-P-C4' energy: -41.108 flat angles P-C4'-P energy: -37.157 tors. eta vs tors. theta energy: -58.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -725.331174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.331174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.331174 (E_RNA) where: Base-Base interactions energy: -493.049 where: short stacking energy: -207.143 Base-Backbone interact. energy: -1.007 local terms energy: -231.275397 where: bonds (distance) C4'-P energy: -55.090 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -51.592 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -51.610 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: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -589.738487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.738487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.738487 (E_RNA) where: Base-Base interactions energy: -383.851 where: short stacking energy: -158.817 Base-Backbone interact. energy: -0.952 local terms energy: -204.935771 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -51.143 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -30.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -501.982961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.982961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.982961 (E_RNA) where: Base-Base interactions energy: -313.202 where: short stacking energy: -139.676 Base-Backbone interact. energy: -0.983 local terms energy: -187.798328 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -46.856 flat angles C4'-P-C4' energy: -56.755 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -18.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -332.530940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.530940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.530940 (E_RNA) where: Base-Base interactions energy: -166.853 where: short stacking energy: -104.646 Base-Backbone interact. energy: 1.866 local terms energy: -167.543926 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -48.992 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -4.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1009.593096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.593096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.593096 (E_RNA) where: Base-Base interactions energy: -709.254 where: short stacking energy: -304.123 Base-Backbone interact. energy: -0.318 local terms energy: -300.021043 where: bonds (distance) C4'-P energy: -59.311 bonds (distance) P-C4' energy: -51.225 flat angles C4'-P-C4' energy: -64.673 flat angles P-C4'-P energy: -39.324 tors. eta vs tors. theta energy: -85.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -930.317928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.317928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.317928 (E_RNA) where: Base-Base interactions energy: -644.446 where: short stacking energy: -296.980 Base-Backbone interact. energy: -1.949 local terms energy: -283.922153 where: bonds (distance) C4'-P energy: -50.286 bonds (distance) P-C4' energy: -46.858 flat angles C4'-P-C4' energy: -63.043 flat angles P-C4'-P energy: -44.547 tors. eta vs tors. theta energy: -79.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -876.897362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.897362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.897362 (E_RNA) where: Base-Base interactions energy: -579.054 where: short stacking energy: -277.307 Base-Backbone interact. energy: -0.448 local terms energy: -297.395660 where: bonds (distance) C4'-P energy: -62.026 bonds (distance) P-C4' energy: -54.697 flat angles C4'-P-C4' energy: -61.649 flat angles P-C4'-P energy: -41.018 tors. eta vs tors. theta energy: -78.006 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: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -821.204448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.204448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.204448 (E_RNA) where: Base-Base interactions energy: -585.507 where: short stacking energy: -219.718 Base-Backbone interact. energy: 1.017 local terms energy: -236.714718 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -53.522 flat angles C4'-P-C4' energy: -52.381 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -54.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -856.214030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.214030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.214030 (E_RNA) where: Base-Base interactions energy: -596.200 where: short stacking energy: -255.111 Base-Backbone interact. energy: -1.604 local terms energy: -258.409960 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -52.040 flat angles C4'-P-C4' energy: -56.287 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -80.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -688.380060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.380060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.380060 (E_RNA) where: Base-Base interactions energy: -454.219 where: short stacking energy: -203.837 Base-Backbone interact. energy: -1.864 local terms energy: -232.297321 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -49.429 flat angles C4'-P-C4' energy: -51.634 flat angles P-C4'-P energy: -35.407 tors. eta vs tors. theta energy: -52.807 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: 306 Temperature: 1.200000 Total energy: -709.253975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.253975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.253975 (E_RNA) where: Base-Base interactions energy: -476.029 where: short stacking energy: -220.700 Base-Backbone interact. energy: -0.557 local terms energy: -232.668171 where: bonds (distance) C4'-P energy: -50.432 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -53.370 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: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -575.508955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.508955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.508955 (E_RNA) where: Base-Base interactions energy: -374.839 where: short stacking energy: -156.700 Base-Backbone interact. energy: -0.070 local terms energy: -200.599991 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -54.570 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -31.685 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: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -527.496784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.496784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.496784 (E_RNA) where: Base-Base interactions energy: -326.651 where: short stacking energy: -146.197 Base-Backbone interact. energy: -1.822 local terms energy: -199.023216 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -57.257 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -34.610 tors. eta vs tors. theta energy: -29.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -338.370977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.370977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.370977 (E_RNA) where: Base-Base interactions energy: -179.375 where: short stacking energy: -118.573 Base-Backbone interact. energy: 0.364 local terms energy: -159.360124 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -40.049 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -9.310 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: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -996.009765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.009765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.009765 (E_RNA) where: Base-Base interactions energy: -707.476 where: short stacking energy: -302.318 Base-Backbone interact. energy: 1.996 local terms energy: -290.529060 where: bonds (distance) C4'-P energy: -48.411 bonds (distance) P-C4' energy: -53.556 flat angles C4'-P-C4' energy: -61.562 flat angles P-C4'-P energy: -40.097 tors. eta vs tors. theta energy: -86.904 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: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -922.378586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.378586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.378586 (E_RNA) where: Base-Base interactions energy: -638.874 where: short stacking energy: -299.917 Base-Backbone interact. energy: 0.820 local terms energy: -284.324598 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -51.194 flat angles C4'-P-C4' energy: -63.762 flat angles P-C4'-P energy: -42.243 tors. eta vs tors. theta energy: -83.955 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: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -887.725802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.725802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.725802 (E_RNA) where: Base-Base interactions energy: -607.549 where: short stacking energy: -278.844 Base-Backbone interact. energy: -0.559 local terms energy: -279.618411 where: bonds (distance) C4'-P energy: -49.108 bonds (distance) P-C4' energy: -47.846 flat angles C4'-P-C4' energy: -55.467 flat angles P-C4'-P energy: -42.271 tors. eta vs tors. theta energy: -84.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -879.216435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.216435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.216435 (E_RNA) where: Base-Base interactions energy: -605.219 where: short stacking energy: -235.774 Base-Backbone interact. energy: -0.822 local terms energy: -273.176053 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -56.737 flat angles C4'-P-C4' energy: -66.510 flat angles P-C4'-P energy: -40.306 tors. eta vs tors. theta energy: -65.472 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: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -802.534799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.534799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.534799 (E_RNA) where: Base-Base interactions energy: -587.818 where: short stacking energy: -239.238 Base-Backbone interact. energy: -1.685 local terms energy: -213.031400 where: bonds (distance) C4'-P energy: -41.292 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -60.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -733.136244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.136244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.136244 (E_RNA) where: Base-Base interactions energy: -491.585 where: short stacking energy: -217.163 Base-Backbone interact. energy: -0.789 local terms energy: -240.762665 where: bonds (distance) C4'-P energy: -51.150 bonds (distance) P-C4' energy: -52.827 flat angles C4'-P-C4' energy: -53.236 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -651.669055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.669055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.669055 (E_RNA) where: Base-Base interactions energy: -443.009 where: short stacking energy: -205.768 Base-Backbone interact. energy: 1.243 local terms energy: -209.902819 where: bonds (distance) C4'-P energy: -46.737 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -569.579916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.579916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.579916 (E_RNA) where: Base-Base interactions energy: -368.837 where: short stacking energy: -170.611 Base-Backbone interact. energy: -0.023 local terms energy: -200.720156 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -46.981 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -39.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -585.826638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.826638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.826638 (E_RNA) where: Base-Base interactions energy: -404.361 where: short stacking energy: -159.539 Base-Backbone interact. energy: -1.126 local terms energy: -180.339550 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -46.932 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -31.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -325.195725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.195725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.195725 (E_RNA) where: Base-Base interactions energy: -179.750 where: short stacking energy: -94.440 Base-Backbone interact. energy: 0.465 local terms energy: -145.910431 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -40.783 flat angles P-C4'-P energy: -28.138 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: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -990.523346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.523346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.523346 (E_RNA) where: Base-Base interactions energy: -684.010 where: short stacking energy: -296.169 Base-Backbone interact. energy: -0.277 local terms energy: -306.237037 where: bonds (distance) C4'-P energy: -57.169 bonds (distance) P-C4' energy: -52.109 flat angles C4'-P-C4' energy: -64.605 flat angles P-C4'-P energy: -48.724 tors. eta vs tors. theta energy: -83.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -915.911713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.911713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.911713 (E_RNA) where: Base-Base interactions energy: -621.340 where: short stacking energy: -292.098 Base-Backbone interact. energy: -0.003 local terms energy: -294.568791 where: bonds (distance) C4'-P energy: -54.250 bonds (distance) P-C4' energy: -55.687 flat angles C4'-P-C4' energy: -60.441 flat angles P-C4'-P energy: -39.777 tors. eta vs tors. theta energy: -84.415 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: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -894.699943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.699943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.699943 (E_RNA) where: Base-Base interactions energy: -609.967 where: short stacking energy: -272.278 Base-Backbone interact. energy: -0.559 local terms energy: -284.173835 where: bonds (distance) C4'-P energy: -58.535 bonds (distance) P-C4' energy: -56.661 flat angles C4'-P-C4' energy: -53.535 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -81.891 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: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -852.355086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.355086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.355086 (E_RNA) where: Base-Base interactions energy: -585.043 where: short stacking energy: -234.043 Base-Backbone interact. energy: -2.205 local terms energy: -265.106661 where: bonds (distance) C4'-P energy: -47.449 bonds (distance) P-C4' energy: -50.478 flat angles C4'-P-C4' energy: -63.951 flat angles P-C4'-P energy: -36.043 tors. eta vs tors. theta energy: -67.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -805.329975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.329975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.329975 (E_RNA) where: Base-Base interactions energy: -577.384 where: short stacking energy: -247.101 Base-Backbone interact. energy: 0.613 local terms energy: -228.558151 where: bonds (distance) C4'-P energy: -34.390 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -55.665 flat angles P-C4'-P energy: -36.848 tors. eta vs tors. theta energy: -56.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -749.320146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.320146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.320146 (E_RNA) where: Base-Base interactions energy: -519.607 where: short stacking energy: -206.574 Base-Backbone interact. energy: 1.858 local terms energy: -231.571292 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -55.656 flat angles C4'-P-C4' energy: -49.760 flat angles P-C4'-P energy: -37.436 tors. eta vs tors. theta energy: -43.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -677.575101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.575101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.575101 (E_RNA) where: Base-Base interactions energy: -467.914 where: short stacking energy: -204.343 Base-Backbone interact. energy: 0.070 local terms energy: -209.730199 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -55.503 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -532.368839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.368839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.368839 (E_RNA) where: Base-Base interactions energy: -336.393 where: short stacking energy: -166.929 Base-Backbone interact. energy: 1.581 local terms energy: -197.557229 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -45.697 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -27.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -590.089080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.089080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.089080 (E_RNA) where: Base-Base interactions energy: -381.374 where: short stacking energy: -168.680 Base-Backbone interact. energy: 0.746 local terms energy: -209.461089 where: bonds (distance) C4'-P energy: -50.061 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -50.325 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -36.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -363.497360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.497360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.497360 (E_RNA) where: Base-Base interactions energy: -183.392 where: short stacking energy: -101.302 Base-Backbone interact. energy: -0.178 local terms energy: -179.926378 where: bonds (distance) C4'-P energy: -53.185 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -11.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -988.013604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.013604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.013604 (E_RNA) where: Base-Base interactions energy: -683.181 where: short stacking energy: -288.051 Base-Backbone interact. energy: -1.008 local terms energy: -303.825287 where: bonds (distance) C4'-P energy: -51.775 bonds (distance) P-C4' energy: -62.569 flat angles C4'-P-C4' energy: -63.709 flat angles P-C4'-P energy: -41.545 tors. eta vs tors. theta energy: -84.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -934.816438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.816438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.816438 (E_RNA) where: Base-Base interactions energy: -641.273 where: short stacking energy: -287.414 Base-Backbone interact. energy: -1.456 local terms energy: -292.087061 where: bonds (distance) C4'-P energy: -57.509 bonds (distance) P-C4' energy: -52.211 flat angles C4'-P-C4' energy: -67.697 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -81.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -866.298866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.298866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.298866 (E_RNA) where: Base-Base interactions energy: -593.333 where: short stacking energy: -272.902 Base-Backbone interact. energy: -0.197 local terms energy: -272.768718 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -50.133 flat angles C4'-P-C4' energy: -61.446 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -75.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -871.748638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.748638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.748638 (E_RNA) where: Base-Base interactions energy: -609.894 where: short stacking energy: -240.812 Base-Backbone interact. energy: -0.727 local terms energy: -261.127904 where: bonds (distance) C4'-P energy: -56.668 bonds (distance) P-C4' energy: -49.001 flat angles C4'-P-C4' energy: -57.351 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -66.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -833.205784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.205784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.205784 (E_RNA) where: Base-Base interactions energy: -570.544 where: short stacking energy: -237.409 Base-Backbone interact. energy: -2.788 local terms energy: -259.873387 where: bonds (distance) C4'-P energy: -50.949 bonds (distance) P-C4' energy: -54.281 flat angles C4'-P-C4' energy: -51.952 flat angles P-C4'-P energy: -42.763 tors. eta vs tors. theta energy: -59.928 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: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -717.034280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.034280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.034280 (E_RNA) where: Base-Base interactions energy: -482.912 where: short stacking energy: -214.983 Base-Backbone interact. energy: -0.309 local terms energy: -233.813266 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -53.238 flat angles C4'-P-C4' energy: -51.809 flat angles P-C4'-P energy: -36.650 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -680.708157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.708157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.708157 (E_RNA) where: Base-Base interactions energy: -459.136 where: short stacking energy: -201.631 Base-Backbone interact. energy: -0.978 local terms energy: -220.595036 where: bonds (distance) C4'-P energy: -47.160 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -43.496 tors. eta vs tors. theta energy: -49.759 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: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -590.790197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.790197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.790197 (E_RNA) where: Base-Base interactions energy: -402.405 where: short stacking energy: -176.709 Base-Backbone interact. energy: 0.107 local terms energy: -188.492174 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -47.388 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -32.523 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: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -503.840336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.840336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.840336 (E_RNA) where: Base-Base interactions energy: -309.604 where: short stacking energy: -144.521 Base-Backbone interact. energy: -0.774 local terms energy: -193.462368 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -50.578 flat angles C4'-P-C4' energy: -46.475 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -26.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -337.850291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.850291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.850291 (E_RNA) where: Base-Base interactions energy: -177.347 where: short stacking energy: -81.732 Base-Backbone interact. energy: -0.991 local terms energy: -159.511666 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -59.024 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: 2.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -987.921777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.921777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.921777 (E_RNA) where: Base-Base interactions energy: -699.429 where: short stacking energy: -300.025 Base-Backbone interact. energy: 0.509 local terms energy: -289.001429 where: bonds (distance) C4'-P energy: -51.416 bonds (distance) P-C4' energy: -55.505 flat angles C4'-P-C4' energy: -56.375 flat angles P-C4'-P energy: -47.439 tors. eta vs tors. theta energy: -78.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -934.237970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.237970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.237970 (E_RNA) where: Base-Base interactions energy: -647.425 where: short stacking energy: -285.899 Base-Backbone interact. energy: -0.628 local terms energy: -286.185448 where: bonds (distance) C4'-P energy: -54.895 bonds (distance) P-C4' energy: -48.303 flat angles C4'-P-C4' energy: -59.235 flat angles P-C4'-P energy: -39.746 tors. eta vs tors. theta energy: -84.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -894.352574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.352574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.352574 (E_RNA) where: Base-Base interactions energy: -632.945 where: short stacking energy: -260.639 Base-Backbone interact. energy: -2.411 local terms energy: -258.996581 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -52.854 flat angles C4'-P-C4' energy: -56.002 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -77.590 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: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -853.024366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.024366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.024366 (E_RNA) where: Base-Base interactions energy: -589.896 where: short stacking energy: -263.829 Base-Backbone interact. energy: -0.307 local terms energy: -262.821081 where: bonds (distance) C4'-P energy: -46.989 bonds (distance) P-C4' energy: -45.814 flat angles C4'-P-C4' energy: -60.530 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -74.335 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: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -842.424003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.424003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.424003 (E_RNA) where: Base-Base interactions energy: -592.553 where: short stacking energy: -233.162 Base-Backbone interact. energy: -1.762 local terms energy: -248.109201 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -55.884 flat angles C4'-P-C4' energy: -57.001 flat angles P-C4'-P energy: -36.351 tors. eta vs tors. theta energy: -56.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -684.589176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.589176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.589176 (E_RNA) where: Base-Base interactions energy: -456.818 where: short stacking energy: -211.579 Base-Backbone interact. energy: 1.507 local terms energy: -229.278171 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -52.319 flat angles C4'-P-C4' energy: -57.199 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -725.129682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.129682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.129682 (E_RNA) where: Base-Base interactions energy: -470.780 where: short stacking energy: -209.927 Base-Backbone interact. energy: -1.616 local terms energy: -252.733572 where: bonds (distance) C4'-P energy: -47.706 bonds (distance) P-C4' energy: -55.739 flat angles C4'-P-C4' energy: -56.024 flat angles P-C4'-P energy: -40.059 tors. eta vs tors. theta energy: -53.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -592.676529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.676529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.676529 (E_RNA) where: Base-Base interactions energy: -396.966 where: short stacking energy: -188.005 Base-Backbone interact. energy: 0.167 local terms energy: -195.878007 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -48.763 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -40.417 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: 310 Temperature: 1.300000 Total energy: -536.066596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.066596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.066596 (E_RNA) where: Base-Base interactions energy: -339.212 where: short stacking energy: -153.711 Base-Backbone interact. energy: -0.817 local terms energy: -196.037336 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -54.284 flat angles C4'-P-C4' energy: -39.768 flat angles P-C4'-P energy: -32.426 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: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -329.979765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.979765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.979765 (E_RNA) where: Base-Base interactions energy: -178.396 where: short stacking energy: -100.123 Base-Backbone interact. energy: 0.506 local terms energy: -152.089627 where: bonds (distance) C4'-P energy: -46.500 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: 1.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1000.653828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.653828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.653828 (E_RNA) where: Base-Base interactions energy: -705.072 where: short stacking energy: -308.733 Base-Backbone interact. energy: -0.469 local terms energy: -295.112540 where: bonds (distance) C4'-P energy: -51.852 bonds (distance) P-C4' energy: -52.562 flat angles C4'-P-C4' energy: -61.010 flat angles P-C4'-P energy: -44.164 tors. eta vs tors. theta energy: -85.524 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: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -965.880741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.880741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.880741 (E_RNA) where: Base-Base interactions energy: -664.281 where: short stacking energy: -307.826 Base-Backbone interact. energy: -0.480 local terms energy: -301.119864 where: bonds (distance) C4'-P energy: -60.731 bonds (distance) P-C4' energy: -49.867 flat angles C4'-P-C4' energy: -57.797 flat angles P-C4'-P energy: -44.063 tors. eta vs tors. theta energy: -88.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -882.026180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.026180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.026180 (E_RNA) where: Base-Base interactions energy: -609.001 where: short stacking energy: -247.921 Base-Backbone interact. energy: -0.282 local terms energy: -272.742873 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -58.401 flat angles C4'-P-C4' energy: -62.518 flat angles P-C4'-P energy: -37.911 tors. eta vs tors. theta energy: -71.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -857.851324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.851324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.851324 (E_RNA) where: Base-Base interactions energy: -598.761 where: short stacking energy: -290.349 Base-Backbone interact. energy: -1.181 local terms energy: -257.908944 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -44.172 flat angles C4'-P-C4' energy: -57.494 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -81.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -837.179184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.179184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.179184 (E_RNA) where: Base-Base interactions energy: -594.011 where: short stacking energy: -231.226 Base-Backbone interact. energy: -2.493 local terms energy: -240.674665 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -54.437 flat angles C4'-P-C4' energy: -49.165 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -60.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -728.417810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.417810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.417810 (E_RNA) where: Base-Base interactions energy: -504.915 where: short stacking energy: -218.637 Base-Backbone interact. energy: -0.745 local terms energy: -222.757780 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -52.189 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -57.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -669.609222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.609222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.609222 (E_RNA) where: Base-Base interactions energy: -455.826 where: short stacking energy: -196.265 Base-Backbone interact. energy: -0.726 local terms energy: -213.057331 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -53.581 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -54.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -587.624512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.624512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.624512 (E_RNA) where: Base-Base interactions energy: -396.185 where: short stacking energy: -176.926 Base-Backbone interact. energy: 0.092 local terms energy: -191.531312 where: bonds (distance) C4'-P energy: -40.651 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -586.561904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.561904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.561904 (E_RNA) where: Base-Base interactions energy: -389.492 where: short stacking energy: -148.281 Base-Backbone interact. energy: -0.832 local terms energy: -196.238237 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -44.470 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -41.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -324.243612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.243612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.243612 (E_RNA) where: Base-Base interactions energy: -149.587 where: short stacking energy: -91.852 Base-Backbone interact. energy: 0.040 local terms energy: -174.696885 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -57.948 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -14.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -996.771223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.771223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.771223 (E_RNA) where: Base-Base interactions energy: -707.704 where: short stacking energy: -306.920 Base-Backbone interact. energy: -0.965 local terms energy: -288.102003 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -57.280 flat angles C4'-P-C4' energy: -59.862 flat angles P-C4'-P energy: -38.902 tors. eta vs tors. theta energy: -86.743 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: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -934.699793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.699793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.699793 (E_RNA) where: Base-Base interactions energy: -643.123 where: short stacking energy: -293.534 Base-Backbone interact. energy: 2.001 local terms energy: -293.577486 where: bonds (distance) C4'-P energy: -48.438 bonds (distance) P-C4' energy: -54.715 flat angles C4'-P-C4' energy: -60.893 flat angles P-C4'-P energy: -44.064 tors. eta vs tors. theta energy: -85.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -872.563318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.563318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.563318 (E_RNA) where: Base-Base interactions energy: -597.882 where: short stacking energy: -238.785 Base-Backbone interact. energy: -2.572 local terms energy: -272.109608 where: bonds (distance) C4'-P energy: -43.987 bonds (distance) P-C4' energy: -58.055 flat angles C4'-P-C4' energy: -61.392 flat angles P-C4'-P energy: -38.603 tors. eta vs tors. theta energy: -70.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -828.949135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.949135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.949135 (E_RNA) where: Base-Base interactions energy: -565.006 where: short stacking energy: -275.979 Base-Backbone interact. energy: -0.742 local terms energy: -263.200590 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -53.306 flat angles C4'-P-C4' energy: -55.964 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -77.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -843.436841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.436841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.436841 (E_RNA) where: Base-Base interactions energy: -606.239 where: short stacking energy: -230.289 Base-Backbone interact. energy: -1.450 local terms energy: -235.748077 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -46.000 flat angles C4'-P-C4' energy: -52.687 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -62.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -718.392228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.392228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.392228 (E_RNA) where: Base-Base interactions energy: -494.805 where: short stacking energy: -197.128 Base-Backbone interact. energy: -0.240 local terms energy: -223.346894 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -53.233 flat angles C4'-P-C4' energy: -45.975 flat angles P-C4'-P energy: -36.320 tors. eta vs tors. theta energy: -44.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -667.139277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.139277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.139277 (E_RNA) where: Base-Base interactions energy: -444.697 where: short stacking energy: -213.441 Base-Backbone interact. energy: -0.616 local terms energy: -221.826973 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -50.912 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -35.830 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -556.741809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.741809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.741809 (E_RNA) where: Base-Base interactions energy: -372.840 where: short stacking energy: -172.298 Base-Backbone interact. energy: 0.166 local terms energy: -184.067622 where: bonds (distance) C4'-P energy: -53.299 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -41.222 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -33.043 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: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -610.868611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.868611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.868611 (E_RNA) where: Base-Base interactions energy: -400.982 where: short stacking energy: -164.249 Base-Backbone interact. energy: -1.714 local terms energy: -208.172575 where: bonds (distance) C4'-P energy: -47.176 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -36.261 tors. eta vs tors. theta energy: -31.964 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: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -340.065312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.065312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.065312 (E_RNA) where: Base-Base interactions energy: -173.358 where: short stacking energy: -100.839 Base-Backbone interact. energy: -1.714 local terms energy: -164.993108 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -44.427 flat angles C4'-P-C4' energy: -46.972 flat angles P-C4'-P energy: -25.690 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: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1001.385995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.385995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.385995 (E_RNA) where: Base-Base interactions energy: -696.072 where: short stacking energy: -298.502 Base-Backbone interact. energy: -0.801 local terms energy: -304.512370 where: bonds (distance) C4'-P energy: -46.737 bonds (distance) P-C4' energy: -62.413 flat angles C4'-P-C4' energy: -64.013 flat angles P-C4'-P energy: -43.131 tors. eta vs tors. theta energy: -88.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -929.482147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.482147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.482147 (E_RNA) where: Base-Base interactions energy: -633.957 where: short stacking energy: -296.024 Base-Backbone interact. energy: -0.293 local terms energy: -295.231516 where: bonds (distance) C4'-P energy: -51.873 bonds (distance) P-C4' energy: -54.403 flat angles C4'-P-C4' energy: -66.085 flat angles P-C4'-P energy: -40.670 tors. eta vs tors. theta energy: -82.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -892.443046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.443046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.443046 (E_RNA) where: Base-Base interactions energy: -616.988 where: short stacking energy: -261.908 Base-Backbone interact. energy: -1.241 local terms energy: -274.214285 where: bonds (distance) C4'-P energy: -49.329 bonds (distance) P-C4' energy: -62.764 flat angles C4'-P-C4' energy: -59.955 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -70.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -837.586139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.586139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.586139 (E_RNA) where: Base-Base interactions energy: -575.288 where: short stacking energy: -251.255 Base-Backbone interact. energy: -2.076 local terms energy: -260.221976 where: bonds (distance) C4'-P energy: -49.283 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -75.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -848.304526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.304526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.304526 (E_RNA) where: Base-Base interactions energy: -601.681 where: short stacking energy: -248.038 Base-Backbone interact. energy: -2.367 local terms energy: -244.256055 where: bonds (distance) C4'-P energy: -49.473 bonds (distance) P-C4' energy: -53.743 flat angles C4'-P-C4' energy: -50.604 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -56.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -699.929076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.929076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.929076 (E_RNA) where: Base-Base interactions energy: -481.861 where: short stacking energy: -206.779 Base-Backbone interact. energy: -0.984 local terms energy: -217.083378 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -52.527 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -53.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -660.104180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.104180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.104180 (E_RNA) where: Base-Base interactions energy: -445.294 where: short stacking energy: -192.681 Base-Backbone interact. energy: -0.907 local terms energy: -213.903132 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -50.354 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -43.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -607.740505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.740505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.740505 (E_RNA) where: Base-Base interactions energy: -394.531 where: short stacking energy: -165.179 Base-Backbone interact. energy: -0.968 local terms energy: -212.241782 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -52.638 flat angles C4'-P-C4' energy: -50.471 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -36.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -538.092752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.092752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.092752 (E_RNA) where: Base-Base interactions energy: -343.708 where: short stacking energy: -161.666 Base-Backbone interact. energy: 1.147 local terms energy: -195.532343 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -345.885717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.885717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.885717 (E_RNA) where: Base-Base interactions energy: -198.110 where: short stacking energy: -97.361 Base-Backbone interact. energy: 1.100 local terms energy: -148.876458 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -5.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -996.259385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.259385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.259385 (E_RNA) where: Base-Base interactions energy: -699.692 where: short stacking energy: -304.087 Base-Backbone interact. energy: -1.333 local terms energy: -295.233894 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -51.680 flat angles C4'-P-C4' energy: -61.268 flat angles P-C4'-P energy: -46.598 tors. eta vs tors. theta energy: -89.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -954.489353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.489353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.489353 (E_RNA) where: Base-Base interactions energy: -664.439 where: short stacking energy: -292.931 Base-Backbone interact. energy: -1.506 local terms energy: -288.544231 where: bonds (distance) C4'-P energy: -52.980 bonds (distance) P-C4' energy: -53.889 flat angles C4'-P-C4' energy: -62.839 flat angles P-C4'-P energy: -41.516 tors. eta vs tors. theta energy: -77.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -916.088172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.088172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.088172 (E_RNA) where: Base-Base interactions energy: -630.544 where: short stacking energy: -260.077 Base-Backbone interact. energy: -1.238 local terms energy: -284.306036 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -54.417 flat angles C4'-P-C4' energy: -67.461 flat angles P-C4'-P energy: -43.760 tors. eta vs tors. theta energy: -75.852 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: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -854.907363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.907363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.907363 (E_RNA) where: Base-Base interactions energy: -590.827 where: short stacking energy: -266.214 Base-Backbone interact. energy: -0.329 local terms energy: -263.751613 where: bonds (distance) C4'-P energy: -46.368 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -57.755 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -85.510 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: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -838.299272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.299272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.299272 (E_RNA) where: Base-Base interactions energy: -575.541 where: short stacking energy: -233.139 Base-Backbone interact. energy: -1.768 local terms energy: -260.990932 where: bonds (distance) C4'-P energy: -56.873 bonds (distance) P-C4' energy: -48.772 flat angles C4'-P-C4' energy: -57.105 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -60.921 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: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -724.815588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.815588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.815588 (E_RNA) where: Base-Base interactions energy: -497.104 where: short stacking energy: -210.963 Base-Backbone interact. energy: 0.196 local terms energy: -227.906812 where: bonds (distance) C4'-P energy: -43.099 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -49.771 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -53.240 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: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -679.938241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.938241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.938241 (E_RNA) where: Base-Base interactions energy: -442.876 where: short stacking energy: -186.446 Base-Backbone interact. energy: -0.810 local terms energy: -236.252016 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -51.684 flat angles C4'-P-C4' energy: -56.067 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -52.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -598.370694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.370694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.370694 (E_RNA) where: Base-Base interactions energy: -391.656 where: short stacking energy: -179.485 Base-Backbone interact. energy: -1.657 local terms energy: -205.058324 where: bonds (distance) C4'-P energy: -45.483 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -53.494 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -43.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -546.119462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.119462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.119462 (E_RNA) where: Base-Base interactions energy: -365.696 where: short stacking energy: -171.355 Base-Backbone interact. energy: 0.054 local terms energy: -180.477969 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -50.259 flat angles P-C4'-P energy: -32.336 tors. eta vs tors. theta energy: -35.419 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: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -352.502266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.502266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.502266 (E_RNA) where: Base-Base interactions energy: -198.614 where: short stacking energy: -93.806 Base-Backbone interact. energy: -0.906 local terms energy: -152.982534 where: bonds (distance) C4'-P energy: -51.146 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -27.888 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: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -984.536062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.536062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.536062 (E_RNA) where: Base-Base interactions energy: -689.019 where: short stacking energy: -293.872 Base-Backbone interact. energy: -1.492 local terms energy: -294.024790 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -62.927 flat angles C4'-P-C4' energy: -61.439 flat angles P-C4'-P energy: -37.958 tors. eta vs tors. theta energy: -83.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -935.528958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.528958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.528958 (E_RNA) where: Base-Base interactions energy: -645.429 where: short stacking energy: -295.670 Base-Backbone interact. energy: -0.854 local terms energy: -289.245671 where: bonds (distance) C4'-P energy: -51.957 bonds (distance) P-C4' energy: -46.229 flat angles C4'-P-C4' energy: -57.897 flat angles P-C4'-P energy: -41.596 tors. eta vs tors. theta energy: -91.568 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: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -897.613690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.613690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.613690 (E_RNA) where: Base-Base interactions energy: -612.223 where: short stacking energy: -264.944 Base-Backbone interact. energy: -0.097 local terms energy: -285.293152 where: bonds (distance) C4'-P energy: -53.198 bonds (distance) P-C4' energy: -57.232 flat angles C4'-P-C4' energy: -59.955 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -79.629 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: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -847.849862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.849862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.849862 (E_RNA) where: Base-Base interactions energy: -579.920 where: short stacking energy: -255.230 Base-Backbone interact. energy: -1.021 local terms energy: -266.908961 where: bonds (distance) C4'-P energy: -45.353 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -60.774 flat angles P-C4'-P energy: -39.454 tors. eta vs tors. theta energy: -76.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -816.636370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.636370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.636370 (E_RNA) where: Base-Base interactions energy: -580.758 where: short stacking energy: -232.948 Base-Backbone interact. energy: 6.411 local terms energy: -242.289702 where: bonds (distance) C4'-P energy: -47.064 bonds (distance) P-C4' energy: -52.708 flat angles C4'-P-C4' energy: -51.602 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -59.354 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: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -740.658486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.658486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.658486 (E_RNA) where: Base-Base interactions energy: -483.097 where: short stacking energy: -205.414 Base-Backbone interact. energy: -1.833 local terms energy: -255.728524 where: bonds (distance) C4'-P energy: -53.403 bonds (distance) P-C4' energy: -51.271 flat angles C4'-P-C4' energy: -51.190 flat angles P-C4'-P energy: -40.802 tors. eta vs tors. theta energy: -59.063 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: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -668.978383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.978383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.978383 (E_RNA) where: Base-Base interactions energy: -460.912 where: short stacking energy: -209.257 Base-Backbone interact. energy: 1.760 local terms energy: -209.827114 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -51.036 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -52.096 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: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -591.641501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.641501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.641501 (E_RNA) where: Base-Base interactions energy: -396.328 where: short stacking energy: -171.298 Base-Backbone interact. energy: -1.101 local terms energy: -194.212599 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -57.037 flat angles C4'-P-C4' energy: -51.596 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -21.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -511.577317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.577317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.577317 (E_RNA) where: Base-Base interactions energy: -331.378 where: short stacking energy: -150.542 Base-Backbone interact. energy: -2.109 local terms energy: -178.090993 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -58.741 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -25.049 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: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -378.982996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.982996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.982996 (E_RNA) where: Base-Base interactions energy: -228.988 where: short stacking energy: -99.696 Base-Backbone interact. energy: 0.019 local terms energy: -150.013706 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -47.604 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: 3.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1004.212501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.212501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.212501 (E_RNA) where: Base-Base interactions energy: -698.689 where: short stacking energy: -302.685 Base-Backbone interact. energy: -0.555 local terms energy: -304.968753 where: bonds (distance) C4'-P energy: -50.647 bonds (distance) P-C4' energy: -58.994 flat angles C4'-P-C4' energy: -64.093 flat angles P-C4'-P energy: -42.852 tors. eta vs tors. theta energy: -88.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -948.171093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.171093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.171093 (E_RNA) where: Base-Base interactions energy: -643.548 where: short stacking energy: -297.318 Base-Backbone interact. energy: -1.977 local terms energy: -302.645384 where: bonds (distance) C4'-P energy: -51.564 bonds (distance) P-C4' energy: -58.444 flat angles C4'-P-C4' energy: -65.138 flat angles P-C4'-P energy: -38.540 tors. eta vs tors. theta energy: -88.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -852.036486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.036486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.036486 (E_RNA) where: Base-Base interactions energy: -585.934 where: short stacking energy: -252.692 Base-Backbone interact. energy: -1.540 local terms energy: -264.562109 where: bonds (distance) C4'-P energy: -54.189 bonds (distance) P-C4' energy: -48.571 flat angles C4'-P-C4' energy: -58.091 flat angles P-C4'-P energy: -35.806 tors. eta vs tors. theta energy: -67.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -890.343051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.343051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.343051 (E_RNA) where: Base-Base interactions energy: -624.168 where: short stacking energy: -270.222 Base-Backbone interact. energy: 1.316 local terms energy: -267.491622 where: bonds (distance) C4'-P energy: -48.018 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -57.421 flat angles P-C4'-P energy: -40.587 tors. eta vs tors. theta energy: -74.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -818.359172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.359172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.359172 (E_RNA) where: Base-Base interactions energy: -566.270 where: short stacking energy: -238.797 Base-Backbone interact. energy: 0.188 local terms energy: -252.276723 where: bonds (distance) C4'-P energy: -58.850 bonds (distance) P-C4' energy: -49.419 flat angles C4'-P-C4' energy: -51.028 flat angles P-C4'-P energy: -36.810 tors. eta vs tors. theta energy: -56.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -748.448576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.448576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.448576 (E_RNA) where: Base-Base interactions energy: -508.102 where: short stacking energy: -217.582 Base-Backbone interact. energy: -1.462 local terms energy: -238.884489 where: bonds (distance) C4'-P energy: -58.354 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -44.818 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -56.856 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: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -683.185050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.185050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.185050 (E_RNA) where: Base-Base interactions energy: -448.320 where: short stacking energy: -196.817 Base-Backbone interact. energy: -0.815 local terms energy: -234.049884 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -58.065 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -55.964 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: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -498.351934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.351934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.351934 (E_RNA) where: Base-Base interactions energy: -315.688 where: short stacking energy: -155.220 Base-Backbone interact. energy: -1.067 local terms energy: -181.597717 where: bonds (distance) C4'-P energy: -45.896 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -26.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -475.935148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.935148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.935148 (E_RNA) where: Base-Base interactions energy: -295.439 where: short stacking energy: -143.884 Base-Backbone interact. energy: 0.220 local terms energy: -180.716892 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -56.256 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -35.061 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: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -369.984218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.984218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.984218 (E_RNA) where: Base-Base interactions energy: -206.806 where: short stacking energy: -97.977 Base-Backbone interact. energy: -0.578 local terms energy: -162.599766 where: bonds (distance) C4'-P energy: -49.531 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -9.380 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: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -982.843756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.843756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.843756 (E_RNA) where: Base-Base interactions energy: -681.615 where: short stacking energy: -283.265 Base-Backbone interact. energy: -0.746 local terms energy: -300.482970 where: bonds (distance) C4'-P energy: -54.582 bonds (distance) P-C4' energy: -59.278 flat angles C4'-P-C4' energy: -59.106 flat angles P-C4'-P energy: -41.531 tors. eta vs tors. theta energy: -85.985 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: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -935.085636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.085636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.085636 (E_RNA) where: Base-Base interactions energy: -645.759 where: short stacking energy: -291.961 Base-Backbone interact. energy: -2.141 local terms energy: -287.185637 where: bonds (distance) C4'-P energy: -48.120 bonds (distance) P-C4' energy: -60.460 flat angles C4'-P-C4' energy: -58.163 flat angles P-C4'-P energy: -39.791 tors. eta vs tors. theta energy: -80.651 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: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -850.970433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.970433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.970433 (E_RNA) where: Base-Base interactions energy: -599.305 where: short stacking energy: -256.111 Base-Backbone interact. energy: 0.140 local terms energy: -251.805131 where: bonds (distance) C4'-P energy: -48.643 bonds (distance) P-C4' energy: -48.927 flat angles C4'-P-C4' energy: -53.705 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -70.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -820.489819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.489819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.489819 (E_RNA) where: Base-Base interactions energy: -577.219 where: short stacking energy: -249.658 Base-Backbone interact. energy: -1.410 local terms energy: -241.860326 where: bonds (distance) C4'-P energy: -43.768 bonds (distance) P-C4' energy: -51.793 flat angles C4'-P-C4' energy: -49.343 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -66.754 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: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -850.389957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.389957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.389957 (E_RNA) where: Base-Base interactions energy: -592.969 where: short stacking energy: -251.055 Base-Backbone interact. energy: -2.161 local terms energy: -255.259838 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -57.949 flat angles C4'-P-C4' energy: -49.542 flat angles P-C4'-P energy: -37.157 tors. eta vs tors. theta energy: -69.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -754.652149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.652149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.652149 (E_RNA) where: Base-Base interactions energy: -516.822 where: short stacking energy: -231.793 Base-Backbone interact. energy: 0.011 local terms energy: -237.840807 where: bonds (distance) C4'-P energy: -50.579 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -60.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -695.428678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.428678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.428678 (E_RNA) where: Base-Base interactions energy: -481.299 where: short stacking energy: -202.737 Base-Backbone interact. energy: -2.431 local terms energy: -211.698434 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -54.268 flat angles C4'-P-C4' energy: -49.651 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -44.031 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: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -538.060507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.060507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.060507 (E_RNA) where: Base-Base interactions energy: -343.477 where: short stacking energy: -152.162 Base-Backbone interact. energy: -0.801 local terms energy: -193.782713 where: bonds (distance) C4'-P energy: -51.360 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -47.436 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -30.309 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: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -432.278493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.278493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.278493 (E_RNA) where: Base-Base interactions energy: -276.295 where: short stacking energy: -133.552 Base-Backbone interact. energy: -0.923 local terms energy: -155.060821 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -14.516 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: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -385.163938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.163938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.163938 (E_RNA) where: Base-Base interactions energy: -238.898 where: short stacking energy: -100.794 Base-Backbone interact. energy: -1.154 local terms energy: -145.111816 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -49.070 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -4.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -998.266963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.266963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.266963 (E_RNA) where: Base-Base interactions energy: -705.278 where: short stacking energy: -301.372 Base-Backbone interact. energy: -3.587 local terms energy: -289.402213 where: bonds (distance) C4'-P energy: -54.364 bonds (distance) P-C4' energy: -57.574 flat angles C4'-P-C4' energy: -57.416 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -85.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -926.626320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.626320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.626320 (E_RNA) where: Base-Base interactions energy: -633.973 where: short stacking energy: -293.580 Base-Backbone interact. energy: -2.201 local terms energy: -290.452640 where: bonds (distance) C4'-P energy: -55.154 bonds (distance) P-C4' energy: -50.900 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -43.838 tors. eta vs tors. theta energy: -87.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -880.453414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.453414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.453414 (E_RNA) where: Base-Base interactions energy: -602.131 where: short stacking energy: -271.003 Base-Backbone interact. energy: -0.078 local terms energy: -278.244173 where: bonds (distance) C4'-P energy: -48.681 bonds (distance) P-C4' energy: -52.019 flat angles C4'-P-C4' energy: -61.627 flat angles P-C4'-P energy: -40.320 tors. eta vs tors. theta energy: -75.597 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: 318 Temperature: 1.050000 Total energy: -828.494841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.494841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.494841 (E_RNA) where: Base-Base interactions energy: -569.354 where: short stacking energy: -227.355 Base-Backbone interact. energy: -2.359 local terms energy: -256.781281 where: bonds (distance) C4'-P energy: -56.487 bonds (distance) P-C4' energy: -51.419 flat angles C4'-P-C4' energy: -63.513 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -57.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -836.607954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.607954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.607954 (E_RNA) where: Base-Base interactions energy: -571.376 where: short stacking energy: -242.391 Base-Backbone interact. energy: -0.436 local terms energy: -264.796319 where: bonds (distance) C4'-P energy: -56.139 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -56.318 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -72.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -774.597072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.597072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.597072 (E_RNA) where: Base-Base interactions energy: -527.569 where: short stacking energy: -228.858 Base-Backbone interact. energy: -0.430 local terms energy: -246.597468 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -50.381 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -38.289 tors. eta vs tors. theta energy: -64.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -709.503062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.503062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.503062 (E_RNA) where: Base-Base interactions energy: -481.257 where: short stacking energy: -212.641 Base-Backbone interact. energy: -1.267 local terms energy: -226.979739 where: bonds (distance) C4'-P energy: -46.674 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -54.321 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -59.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -557.564005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.564005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.564005 (E_RNA) where: Base-Base interactions energy: -366.804 where: short stacking energy: -161.877 Base-Backbone interact. energy: 2.779 local terms energy: -193.538470 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -28.636 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: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -464.688401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.688401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.688401 (E_RNA) where: Base-Base interactions energy: -278.908 where: short stacking energy: -127.931 Base-Backbone interact. energy: -1.518 local terms energy: -184.262180 where: bonds (distance) C4'-P energy: -43.304 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -41.592 flat angles P-C4'-P energy: -32.666 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: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -397.948371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.948371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.948371 (E_RNA) where: Base-Base interactions energy: -235.585 where: short stacking energy: -112.871 Base-Backbone interact. energy: -2.035 local terms energy: -160.328688 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -48.768 flat angles C4'-P-C4' energy: -41.571 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -9.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1002.943852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.943852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.943852 (E_RNA) where: Base-Base interactions energy: -713.036 where: short stacking energy: -300.119 Base-Backbone interact. energy: 0.625 local terms energy: -290.532792 where: bonds (distance) C4'-P energy: -56.038 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -57.371 flat angles P-C4'-P energy: -47.521 tors. eta vs tors. theta energy: -84.616 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: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -881.488177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.488177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.488177 (E_RNA) where: Base-Base interactions energy: -608.818 where: short stacking energy: -282.199 Base-Backbone interact. energy: -0.238 local terms energy: -272.432369 where: bonds (distance) C4'-P energy: -39.937 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -58.532 flat angles P-C4'-P energy: -44.212 tors. eta vs tors. theta energy: -84.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -903.548861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.548861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.548861 (E_RNA) where: Base-Base interactions energy: -622.440 where: short stacking energy: -283.558 Base-Backbone interact. energy: -2.066 local terms energy: -279.042793 where: bonds (distance) C4'-P energy: -51.027 bonds (distance) P-C4' energy: -51.874 flat angles C4'-P-C4' energy: -51.350 flat angles P-C4'-P energy: -38.979 tors. eta vs tors. theta energy: -85.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -844.353876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.353876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.353876 (E_RNA) where: Base-Base interactions energy: -572.053 where: short stacking energy: -244.583 Base-Backbone interact. energy: -1.830 local terms energy: -270.470656 where: bonds (distance) C4'-P energy: -51.453 bonds (distance) P-C4' energy: -55.808 flat angles C4'-P-C4' energy: -53.149 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -76.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -800.327660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.327660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.327660 (E_RNA) where: Base-Base interactions energy: -574.845 where: short stacking energy: -231.104 Base-Backbone interact. energy: -2.822 local terms energy: -222.660565 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -45.056 flat angles C4'-P-C4' energy: -51.137 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -52.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -790.737322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.737322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.737322 (E_RNA) where: Base-Base interactions energy: -557.782 where: short stacking energy: -236.226 Base-Backbone interact. energy: -0.788 local terms energy: -232.167487 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -47.412 flat angles C4'-P-C4' energy: -51.165 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -62.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -684.419207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.419207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.419207 (E_RNA) where: Base-Base interactions energy: -478.932 where: short stacking energy: -201.280 Base-Backbone interact. energy: 2.513 local terms energy: -207.999864 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -38.192 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -492.756918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.756918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.756918 (E_RNA) where: Base-Base interactions energy: -323.768 where: short stacking energy: -141.011 Base-Backbone interact. energy: -2.486 local terms energy: -166.502800 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -16.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -589.096686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.096686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.096686 (E_RNA) where: Base-Base interactions energy: -387.145 where: short stacking energy: -163.898 Base-Backbone interact. energy: -0.428 local terms energy: -201.523924 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -46.357 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -34.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -326.338059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.338059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.338059 (E_RNA) where: Base-Base interactions energy: -159.040 where: short stacking energy: -91.252 Base-Backbone interact. energy: 1.118 local terms energy: -168.415884 where: bonds (distance) C4'-P energy: -35.463 bonds (distance) P-C4' energy: -51.584 flat angles C4'-P-C4' energy: -41.636 flat angles P-C4'-P energy: -28.898 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: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1009.919816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.919816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.919816 (E_RNA) where: Base-Base interactions energy: -725.113 where: short stacking energy: -300.230 Base-Backbone interact. energy: 2.191 local terms energy: -286.997177 where: bonds (distance) C4'-P energy: -53.702 bonds (distance) P-C4' energy: -55.031 flat angles C4'-P-C4' energy: -55.852 flat angles P-C4'-P energy: -42.150 tors. eta vs tors. theta energy: -80.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -907.938561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.938561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.938561 (E_RNA) where: Base-Base interactions energy: -611.640 where: short stacking energy: -298.335 Base-Backbone interact. energy: -0.812 local terms energy: -295.487008 where: bonds (distance) C4'-P energy: -52.011 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -61.829 flat angles P-C4'-P energy: -45.416 tors. eta vs tors. theta energy: -86.220 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: 3, replica: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -906.285719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.285719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.285719 (E_RNA) where: Base-Base interactions energy: -621.542 where: short stacking energy: -274.487 Base-Backbone interact. energy: -2.314 local terms energy: -282.428977 where: bonds (distance) C4'-P energy: -51.689 bonds (distance) P-C4' energy: -57.066 flat angles C4'-P-C4' energy: -59.843 flat angles P-C4'-P energy: -30.660 tors. eta vs tors. theta energy: -83.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -851.648922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.648922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.648922 (E_RNA) where: Base-Base interactions energy: -585.625 where: short stacking energy: -251.675 Base-Backbone interact. energy: -0.661 local terms energy: -265.363368 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -43.270 flat angles C4'-P-C4' energy: -56.309 flat angles P-C4'-P energy: -41.642 tors. eta vs tors. theta energy: -78.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -822.386583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.386583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.386583 (E_RNA) where: Base-Base interactions energy: -575.127 where: short stacking energy: -216.700 Base-Backbone interact. energy: -1.320 local terms energy: -245.938963 where: bonds (distance) C4'-P energy: -54.360 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -46.466 flat angles P-C4'-P energy: -31.841 tors. eta vs tors. theta energy: -67.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -732.718971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.718971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.718971 (E_RNA) where: Base-Base interactions energy: -509.451 where: short stacking energy: -191.770 Base-Backbone interact. energy: -2.137 local terms energy: -221.131534 where: bonds (distance) C4'-P energy: -50.059 bonds (distance) P-C4' energy: -53.422 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -41.564 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: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -681.955231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.955231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.955231 (E_RNA) where: Base-Base interactions energy: -487.072 where: short stacking energy: -207.071 Base-Backbone interact. energy: -0.579 local terms energy: -194.304208 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -48.405 flat angles P-C4'-P energy: -35.214 tors. eta vs tors. theta energy: -45.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -486.402496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.402496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.402496 (E_RNA) where: Base-Base interactions energy: -316.253 where: short stacking energy: -128.643 Base-Backbone interact. energy: -0.554 local terms energy: -169.595263 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -42.210 flat angles P-C4'-P energy: -31.856 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: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -576.676529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.676529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.676529 (E_RNA) where: Base-Base interactions energy: -382.620 where: short stacking energy: -174.160 Base-Backbone interact. energy: -0.986 local terms energy: -193.070987 where: bonds (distance) C4'-P energy: -40.344 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -32.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -337.748449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.748449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.748449 (E_RNA) where: Base-Base interactions energy: -193.071 where: short stacking energy: -93.961 Base-Backbone interact. energy: -1.482 local terms energy: -143.195424 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -47.314 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -0.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1002.280661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.280661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.280661 (E_RNA) where: Base-Base interactions energy: -717.082 where: short stacking energy: -300.210 Base-Backbone interact. energy: -1.544 local terms energy: -283.654261 where: bonds (distance) C4'-P energy: -52.348 bonds (distance) P-C4' energy: -51.779 flat angles C4'-P-C4' energy: -60.799 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -83.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -931.945854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.945854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.945854 (E_RNA) where: Base-Base interactions energy: -630.293 where: short stacking energy: -284.580 Base-Backbone interact. energy: -0.134 local terms energy: -301.518254 where: bonds (distance) C4'-P energy: -52.331 bonds (distance) P-C4' energy: -57.308 flat angles C4'-P-C4' energy: -64.517 flat angles P-C4'-P energy: -47.624 tors. eta vs tors. theta energy: -79.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -876.096851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.096851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.096851 (E_RNA) where: Base-Base interactions energy: -590.729 where: short stacking energy: -264.697 Base-Backbone interact. energy: -0.794 local terms energy: -284.574115 where: bonds (distance) C4'-P energy: -52.865 bonds (distance) P-C4' energy: -54.003 flat angles C4'-P-C4' energy: -61.632 flat angles P-C4'-P energy: -38.630 tors. eta vs tors. theta energy: -77.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -867.508143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.508143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.508143 (E_RNA) where: Base-Base interactions energy: -603.758 where: short stacking energy: -257.084 Base-Backbone interact. energy: -1.506 local terms energy: -262.244077 where: bonds (distance) C4'-P energy: -49.416 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -53.794 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -77.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -798.845683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.845683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.845683 (E_RNA) where: Base-Base interactions energy: -549.457 where: short stacking energy: -226.248 Base-Backbone interact. energy: -0.822 local terms energy: -248.566115 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -52.603 flat angles C4'-P-C4' energy: -55.059 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -61.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -738.273024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.273024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.273024 (E_RNA) where: Base-Base interactions energy: -495.579 where: short stacking energy: -210.088 Base-Backbone interact. energy: -3.836 local terms energy: -238.858043 where: bonds (distance) C4'-P energy: -50.524 bonds (distance) P-C4' energy: -52.477 flat angles C4'-P-C4' energy: -48.969 flat angles P-C4'-P energy: -40.804 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -674.865287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.865287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.865287 (E_RNA) where: Base-Base interactions energy: -452.216 where: short stacking energy: -192.061 Base-Backbone interact. energy: -0.742 local terms energy: -221.907108 where: bonds (distance) C4'-P energy: -52.019 bonds (distance) P-C4' energy: -44.924 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -45.991 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: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -622.317004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.317004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.317004 (E_RNA) where: Base-Base interactions energy: -408.050 where: short stacking energy: -189.635 Base-Backbone interact. energy: 2.301 local terms energy: -216.567928 where: bonds (distance) C4'-P energy: -48.944 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -48.592 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -47.420 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: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -451.768466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.768466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.768466 (E_RNA) where: Base-Base interactions energy: -292.866 where: short stacking energy: -132.791 Base-Backbone interact. energy: 0.861 local terms energy: -159.763087 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -51.222 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -13.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -327.918211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.918211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.918211 (E_RNA) where: Base-Base interactions energy: -176.888 where: short stacking energy: -101.918 Base-Backbone interact. energy: 0.104 local terms energy: -151.133695 where: bonds (distance) C4'-P energy: -39.167 bonds (distance) P-C4' energy: -51.858 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -10.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -997.363382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.363382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.363382 (E_RNA) where: Base-Base interactions energy: -691.439 where: short stacking energy: -284.835 Base-Backbone interact. energy: -0.697 local terms energy: -305.227136 where: bonds (distance) C4'-P energy: -60.572 bonds (distance) P-C4' energy: -55.562 flat angles C4'-P-C4' energy: -63.470 flat angles P-C4'-P energy: -41.672 tors. eta vs tors. theta energy: -83.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -913.777701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.777701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.777701 (E_RNA) where: Base-Base interactions energy: -637.305 where: short stacking energy: -293.789 Base-Backbone interact. energy: -2.048 local terms energy: -274.424609 where: bonds (distance) C4'-P energy: -48.279 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -58.914 flat angles P-C4'-P energy: -41.361 tors. eta vs tors. theta energy: -80.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -890.365308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.365308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.365308 (E_RNA) where: Base-Base interactions energy: -611.203 where: short stacking energy: -271.719 Base-Backbone interact. energy: 1.844 local terms energy: -281.005740 where: bonds (distance) C4'-P energy: -57.049 bonds (distance) P-C4' energy: -51.915 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -44.962 tors. eta vs tors. theta energy: -74.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -853.605116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.605116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.605116 (E_RNA) where: Base-Base interactions energy: -587.251 where: short stacking energy: -277.739 Base-Backbone interact. energy: -0.170 local terms energy: -266.183990 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -54.568 flat angles C4'-P-C4' energy: -57.591 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -85.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -786.332772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.332772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.332772 (E_RNA) where: Base-Base interactions energy: -538.770 where: short stacking energy: -221.269 Base-Backbone interact. energy: -0.550 local terms energy: -247.011825 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -54.005 flat angles C4'-P-C4' energy: -49.260 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -66.384 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: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -752.560516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.560516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.560516 (E_RNA) where: Base-Base interactions energy: -515.743 where: short stacking energy: -207.293 Base-Backbone interact. energy: -0.883 local terms energy: -235.934983 where: bonds (distance) C4'-P energy: -53.671 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -50.218 flat angles P-C4'-P energy: -36.600 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -707.740924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.740924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.740924 (E_RNA) where: Base-Base interactions energy: -495.123 where: short stacking energy: -214.824 Base-Backbone interact. energy: -0.607 local terms energy: -212.011083 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -50.969 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -49.638 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: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -617.534505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.534505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.534505 (E_RNA) where: Base-Base interactions energy: -413.226 where: short stacking energy: -178.001 Base-Backbone interact. energy: -1.724 local terms energy: -202.584744 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -41.197 flat angles P-C4'-P energy: -37.207 tors. eta vs tors. theta energy: -40.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -462.017547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.017547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.017547 (E_RNA) where: Base-Base interactions energy: -285.011 where: short stacking energy: -129.495 Base-Backbone interact. energy: -0.226 local terms energy: -176.781028 where: bonds (distance) C4'-P energy: -50.496 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -46.364 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -12.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -324.196050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.196050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.196050 (E_RNA) where: Base-Base interactions energy: -162.400 where: short stacking energy: -95.234 Base-Backbone interact. energy: -0.503 local terms energy: -161.292686 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -43.597 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -25.457 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: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -989.519198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.519198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.519198 (E_RNA) where: Base-Base interactions energy: -697.543 where: short stacking energy: -293.078 Base-Backbone interact. energy: -2.325 local terms energy: -289.651142 where: bonds (distance) C4'-P energy: -48.103 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -65.559 flat angles P-C4'-P energy: -40.905 tors. eta vs tors. theta energy: -85.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -908.758046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.758046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.758046 (E_RNA) where: Base-Base interactions energy: -617.723 where: short stacking energy: -280.342 Base-Backbone interact. energy: -0.322 local terms energy: -290.713297 where: bonds (distance) C4'-P energy: -48.723 bonds (distance) P-C4' energy: -54.058 flat angles C4'-P-C4' energy: -61.721 flat angles P-C4'-P energy: -44.316 tors. eta vs tors. theta energy: -81.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -874.568952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.568952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.568952 (E_RNA) where: Base-Base interactions energy: -592.207 where: short stacking energy: -269.006 Base-Backbone interact. energy: -1.028 local terms energy: -281.334607 where: bonds (distance) C4'-P energy: -53.883 bonds (distance) P-C4' energy: -51.957 flat angles C4'-P-C4' energy: -58.177 flat angles P-C4'-P energy: -42.801 tors. eta vs tors. theta energy: -74.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -862.682412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.682412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.682412 (E_RNA) where: Base-Base interactions energy: -595.597 where: short stacking energy: -268.862 Base-Backbone interact. energy: -1.151 local terms energy: -265.934217 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -59.794 flat angles P-C4'-P energy: -44.024 tors. eta vs tors. theta energy: -79.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -815.733887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.733887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.733887 (E_RNA) where: Base-Base interactions energy: -575.820 where: short stacking energy: -236.282 Base-Backbone interact. energy: 0.393 local terms energy: -240.306556 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -58.227 flat angles C4'-P-C4' energy: -51.843 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -64.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -809.538464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.538464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.538464 (E_RNA) where: Base-Base interactions energy: -562.660 where: short stacking energy: -227.526 Base-Backbone interact. energy: -1.776 local terms energy: -245.102324 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -53.957 flat angles C4'-P-C4' energy: -52.322 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -60.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -737.191413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.191413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.191413 (E_RNA) where: Base-Base interactions energy: -496.648 where: short stacking energy: -206.708 Base-Backbone interact. energy: 0.351 local terms energy: -240.894305 where: bonds (distance) C4'-P energy: -52.214 bonds (distance) P-C4' energy: -57.161 flat angles C4'-P-C4' energy: -46.865 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -54.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -653.497759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.497759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.497759 (E_RNA) where: Base-Base interactions energy: -436.279 where: short stacking energy: -189.275 Base-Backbone interact. energy: -1.080 local terms energy: -216.138419 where: bonds (distance) C4'-P energy: -52.087 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -43.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -507.922503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.922503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.922503 (E_RNA) where: Base-Base interactions energy: -310.917 where: short stacking energy: -165.575 Base-Backbone interact. energy: -2.700 local terms energy: -194.305435 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -29.700 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: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -360.975072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.975072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.975072 (E_RNA) where: Base-Base interactions energy: -213.603 where: short stacking energy: -130.332 Base-Backbone interact. energy: 4.326 local terms energy: -151.698455 where: bonds (distance) C4'-P energy: -38.521 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -1.970 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: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -991.744195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.744195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.744195 (E_RNA) where: Base-Base interactions energy: -706.682 where: short stacking energy: -292.137 Base-Backbone interact. energy: 4.807 local terms energy: -289.869947 where: bonds (distance) C4'-P energy: -51.940 bonds (distance) P-C4' energy: -53.345 flat angles C4'-P-C4' energy: -55.713 flat angles P-C4'-P energy: -43.057 tors. eta vs tors. theta energy: -85.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -936.588022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.588022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.588022 (E_RNA) where: Base-Base interactions energy: -643.776 where: short stacking energy: -296.845 Base-Backbone interact. energy: -2.124 local terms energy: -290.687921 where: bonds (distance) C4'-P energy: -51.643 bonds (distance) P-C4' energy: -54.329 flat angles C4'-P-C4' energy: -57.569 flat angles P-C4'-P energy: -40.431 tors. eta vs tors. theta energy: -86.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -875.724671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.724671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.724671 (E_RNA) where: Base-Base interactions energy: -606.856 where: short stacking energy: -273.861 Base-Backbone interact. energy: -0.898 local terms energy: -267.970631 where: bonds (distance) C4'-P energy: -56.865 bonds (distance) P-C4' energy: -39.739 flat angles C4'-P-C4' energy: -54.218 flat angles P-C4'-P energy: -38.398 tors. eta vs tors. theta energy: -78.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -859.495408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.495408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.495408 (E_RNA) where: Base-Base interactions energy: -587.609 where: short stacking energy: -258.180 Base-Backbone interact. energy: 0.522 local terms energy: -272.407613 where: bonds (distance) C4'-P energy: -48.718 bonds (distance) P-C4' energy: -56.744 flat angles C4'-P-C4' energy: -52.237 flat angles P-C4'-P energy: -40.854 tors. eta vs tors. theta energy: -73.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -828.868608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.868608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.868608 (E_RNA) where: Base-Base interactions energy: -577.236 where: short stacking energy: -240.645 Base-Backbone interact. energy: -1.148 local terms energy: -250.484385 where: bonds (distance) C4'-P energy: -43.739 bonds (distance) P-C4' energy: -48.061 flat angles C4'-P-C4' energy: -50.155 flat angles P-C4'-P energy: -37.152 tors. eta vs tors. theta energy: -71.377 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: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -838.810458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.810458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.810458 (E_RNA) where: Base-Base interactions energy: -588.532 where: short stacking energy: -240.962 Base-Backbone interact. energy: -0.227 local terms energy: -250.051677 where: bonds (distance) C4'-P energy: -45.883 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -60.532 flat angles P-C4'-P energy: -38.614 tors. eta vs tors. theta energy: -63.297 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: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -732.423822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.423822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.423822 (E_RNA) where: Base-Base interactions energy: -515.249 where: short stacking energy: -227.016 Base-Backbone interact. energy: -1.250 local terms energy: -215.924749 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -58.542 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -52.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -687.196437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.196437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.196437 (E_RNA) where: Base-Base interactions energy: -469.356 where: short stacking energy: -199.020 Base-Backbone interact. energy: -0.837 local terms energy: -217.002940 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -51.010 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -434.715141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.715141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.715141 (E_RNA) where: Base-Base interactions energy: -268.101 where: short stacking energy: -136.176 Base-Backbone interact. energy: 4.346 local terms energy: -170.960146 where: bonds (distance) C4'-P energy: -34.109 bonds (distance) P-C4' energy: -50.626 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -32.278 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: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -322.086877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.086877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.086877 (E_RNA) where: Base-Base interactions energy: -170.757 where: short stacking energy: -93.565 Base-Backbone interact. energy: -0.586 local terms energy: -150.744186 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -52.837 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: 0.994 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: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -995.650119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.650119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.650119 (E_RNA) where: Base-Base interactions energy: -706.758 where: short stacking energy: -295.948 Base-Backbone interact. energy: 6.697 local terms energy: -295.588924 where: bonds (distance) C4'-P energy: -53.124 bonds (distance) P-C4' energy: -55.746 flat angles C4'-P-C4' energy: -58.553 flat angles P-C4'-P energy: -39.075 tors. eta vs tors. theta energy: -89.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -955.320743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.320743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.320743 (E_RNA) where: Base-Base interactions energy: -651.354 where: short stacking energy: -295.766 Base-Backbone interact. energy: -1.490 local terms energy: -302.477379 where: bonds (distance) C4'-P energy: -51.154 bonds (distance) P-C4' energy: -59.416 flat angles C4'-P-C4' energy: -61.099 flat angles P-C4'-P energy: -47.988 tors. eta vs tors. theta energy: -82.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -872.215523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.215523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.215523 (E_RNA) where: Base-Base interactions energy: -587.042 where: short stacking energy: -270.514 Base-Backbone interact. energy: -0.713 local terms energy: -284.460839 where: bonds (distance) C4'-P energy: -51.280 bonds (distance) P-C4' energy: -54.961 flat angles C4'-P-C4' energy: -64.908 flat angles P-C4'-P energy: -40.707 tors. eta vs tors. theta energy: -72.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -852.198714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.198714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.198714 (E_RNA) where: Base-Base interactions energy: -606.403 where: short stacking energy: -259.108 Base-Backbone interact. energy: -2.337 local terms energy: -243.458631 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -51.656 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -62.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -833.364944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.364944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.364944 (E_RNA) where: Base-Base interactions energy: -581.621 where: short stacking energy: -245.940 Base-Backbone interact. energy: 0.381 local terms energy: -252.124565 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -58.884 flat angles P-C4'-P energy: -40.083 tors. eta vs tors. theta energy: -69.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -826.240657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.240657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.240657 (E_RNA) where: Base-Base interactions energy: -578.770 where: short stacking energy: -237.378 Base-Backbone interact. energy: -0.198 local terms energy: -247.273081 where: bonds (distance) C4'-P energy: -47.835 bonds (distance) P-C4' energy: -53.402 flat angles C4'-P-C4' energy: -49.126 flat angles P-C4'-P energy: -33.459 tors. eta vs tors. theta energy: -63.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -747.544955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.544955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.544955 (E_RNA) where: Base-Base interactions energy: -500.922 where: short stacking energy: -222.596 Base-Backbone interact. energy: 0.345 local terms energy: -246.968535 where: bonds (distance) C4'-P energy: -47.729 bonds (distance) P-C4' energy: -48.754 flat angles C4'-P-C4' energy: -47.292 flat angles P-C4'-P energy: -38.846 tors. eta vs tors. theta energy: -64.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -669.854928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.854928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.854928 (E_RNA) where: Base-Base interactions energy: -458.564 where: short stacking energy: -210.436 Base-Backbone interact. energy: 1.519 local terms energy: -212.810334 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -49.883 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -47.994 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: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -427.114390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.114390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.114390 (E_RNA) where: Base-Base interactions energy: -245.640 where: short stacking energy: -126.218 Base-Backbone interact. energy: -0.501 local terms energy: -180.974165 where: bonds (distance) C4'-P energy: -53.708 bonds (distance) P-C4' energy: -43.110 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -23.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -326.500721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.500721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.500721 (E_RNA) where: Base-Base interactions energy: -161.140 where: short stacking energy: -85.906 Base-Backbone interact. energy: -1.689 local terms energy: -163.671872 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -55.190 flat angles C4'-P-C4' energy: -44.696 flat angles P-C4'-P energy: -19.172 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: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -995.275848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.275848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.275848 (E_RNA) where: Base-Base interactions energy: -719.349 where: short stacking energy: -297.392 Base-Backbone interact. energy: 6.176 local terms energy: -282.103064 where: bonds (distance) C4'-P energy: -53.070 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -58.542 flat angles P-C4'-P energy: -41.954 tors. eta vs tors. theta energy: -84.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -932.756257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.756257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.756257 (E_RNA) where: Base-Base interactions energy: -640.451 where: short stacking energy: -280.177 Base-Backbone interact. energy: -0.384 local terms energy: -291.921286 where: bonds (distance) C4'-P energy: -58.883 bonds (distance) P-C4' energy: -53.315 flat angles C4'-P-C4' energy: -56.186 flat angles P-C4'-P energy: -43.674 tors. eta vs tors. theta energy: -79.863 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: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -863.496912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.496912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.496912 (E_RNA) where: Base-Base interactions energy: -583.204 where: short stacking energy: -257.221 Base-Backbone interact. energy: -0.655 local terms energy: -279.638299 where: bonds (distance) C4'-P energy: -50.191 bonds (distance) P-C4' energy: -51.099 flat angles C4'-P-C4' energy: -61.079 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -80.306 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: 326 Temperature: 1.050000 Total energy: -861.926871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.926871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.926871 (E_RNA) where: Base-Base interactions energy: -611.895 where: short stacking energy: -263.329 Base-Backbone interact. energy: -3.260 local terms energy: -246.771331 where: bonds (distance) C4'-P energy: -42.629 bonds (distance) P-C4' energy: -51.192 flat angles C4'-P-C4' energy: -51.201 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -73.256 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: 326 Temperature: 1.100000 Total energy: -827.910465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.910465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.910465 (E_RNA) where: Base-Base interactions energy: -579.133 where: short stacking energy: -242.376 Base-Backbone interact. energy: -0.355 local terms energy: -248.422349 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -57.249 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -34.637 tors. eta vs tors. theta energy: -63.483 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: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -794.526592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.526592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.526592 (E_RNA) where: Base-Base interactions energy: -555.807 where: short stacking energy: -222.355 Base-Backbone interact. energy: -2.113 local terms energy: -236.606864 where: bonds (distance) C4'-P energy: -49.941 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -51.556 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -62.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -708.968589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.968589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.968589 (E_RNA) where: Base-Base interactions energy: -494.198 where: short stacking energy: -216.791 Base-Backbone interact. energy: -0.206 local terms energy: -214.564073 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -678.776471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.776471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.776471 (E_RNA) where: Base-Base interactions energy: -463.100 where: short stacking energy: -198.477 Base-Backbone interact. energy: 0.866 local terms energy: -216.542975 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -45.615 flat angles P-C4'-P energy: -42.076 tors. eta vs tors. theta energy: -44.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -431.856124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.856124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.856124 (E_RNA) where: Base-Base interactions energy: -256.528 where: short stacking energy: -157.242 Base-Backbone interact. energy: -1.263 local terms energy: -174.065237 where: bonds (distance) C4'-P energy: -39.544 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -45.466 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -19.210 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: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -330.941261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.941261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.941261 (E_RNA) where: Base-Base interactions energy: -160.618 where: short stacking energy: -92.486 Base-Backbone interact. energy: -0.021 local terms energy: -170.301770 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -56.520 flat angles C4'-P-C4' energy: -37.602 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -0.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -996.401401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.401401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.401401 (E_RNA) where: Base-Base interactions energy: -718.329 where: short stacking energy: -285.314 Base-Backbone interact. energy: 2.882 local terms energy: -280.954901 where: bonds (distance) C4'-P energy: -47.794 bonds (distance) P-C4' energy: -53.148 flat angles C4'-P-C4' energy: -63.796 flat angles P-C4'-P energy: -38.472 tors. eta vs tors. theta energy: -77.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -945.654793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.654793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.654793 (E_RNA) where: Base-Base interactions energy: -659.054 where: short stacking energy: -298.978 Base-Backbone interact. energy: -0.473 local terms energy: -286.128172 where: bonds (distance) C4'-P energy: -50.157 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -61.829 flat angles P-C4'-P energy: -38.767 tors. eta vs tors. theta energy: -89.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -860.917387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.917387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.917387 (E_RNA) where: Base-Base interactions energy: -585.258 where: short stacking energy: -272.909 Base-Backbone interact. energy: 0.483 local terms energy: -276.143158 where: bonds (distance) C4'-P energy: -53.882 bonds (distance) P-C4' energy: -49.375 flat angles C4'-P-C4' energy: -54.258 flat angles P-C4'-P energy: -41.468 tors. eta vs tors. theta energy: -77.160 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: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -866.906102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.906102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.906102 (E_RNA) where: Base-Base interactions energy: -612.745 where: short stacking energy: -256.342 Base-Backbone interact. energy: 0.512 local terms energy: -254.672963 where: bonds (distance) C4'-P energy: -59.716 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -51.387 flat angles P-C4'-P energy: -36.757 tors. eta vs tors. theta energy: -70.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -835.101162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.101162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.101162 (E_RNA) where: Base-Base interactions energy: -594.237 where: short stacking energy: -233.899 Base-Backbone interact. energy: -1.663 local terms energy: -239.201775 where: bonds (distance) C4'-P energy: -50.692 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -58.824 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -55.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -820.268476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.268476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.268476 (E_RNA) where: Base-Base interactions energy: -567.427 where: short stacking energy: -240.350 Base-Backbone interact. energy: 0.273 local terms energy: -253.114492 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -59.698 flat angles P-C4'-P energy: -37.967 tors. eta vs tors. theta energy: -70.424 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: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -773.514608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.514608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.514608 (E_RNA) where: Base-Base interactions energy: -526.513 where: short stacking energy: -235.719 Base-Backbone interact. energy: -0.138 local terms energy: -246.864331 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -55.183 flat angles C4'-P-C4' energy: -44.689 flat angles P-C4'-P energy: -35.564 tors. eta vs tors. theta energy: -63.917 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: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -698.197324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.197324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.197324 (E_RNA) where: Base-Base interactions energy: -481.625 where: short stacking energy: -203.356 Base-Backbone interact. energy: -2.113 local terms energy: -214.459003 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -54.134 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -47.677 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: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -452.548999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.548999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.548999 (E_RNA) where: Base-Base interactions energy: -260.682 where: short stacking energy: -134.530 Base-Backbone interact. energy: -1.045 local terms energy: -190.821876 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -46.229 flat angles C4'-P-C4' energy: -49.745 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -28.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -318.232030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.232030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.232030 (E_RNA) where: Base-Base interactions energy: -162.766 where: short stacking energy: -99.601 Base-Backbone interact. energy: -1.345 local terms energy: -154.120504 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -5.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1005.676180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.676180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.676180 (E_RNA) where: Base-Base interactions energy: -707.289 where: short stacking energy: -294.686 Base-Backbone interact. energy: -2.424 local terms energy: -295.963240 where: bonds (distance) C4'-P energy: -55.949 bonds (distance) P-C4' energy: -61.359 flat angles C4'-P-C4' energy: -60.919 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -83.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -931.520529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.520529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.520529 (E_RNA) where: Base-Base interactions energy: -639.684 where: short stacking energy: -287.601 Base-Backbone interact. energy: 0.736 local terms energy: -292.572843 where: bonds (distance) C4'-P energy: -50.646 bonds (distance) P-C4' energy: -52.899 flat angles C4'-P-C4' energy: -60.467 flat angles P-C4'-P energy: -41.081 tors. eta vs tors. theta energy: -87.480 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: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -910.213345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.213345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.213345 (E_RNA) where: Base-Base interactions energy: -636.796 where: short stacking energy: -261.798 Base-Backbone interact. energy: -0.679 local terms energy: -272.738069 where: bonds (distance) C4'-P energy: -51.068 bonds (distance) P-C4' energy: -53.518 flat angles C4'-P-C4' energy: -63.326 flat angles P-C4'-P energy: -41.869 tors. eta vs tors. theta energy: -62.956 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: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -836.056685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.056685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.056685 (E_RNA) where: Base-Base interactions energy: -556.654 where: short stacking energy: -261.305 Base-Backbone interact. energy: -1.042 local terms energy: -278.360611 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -60.804 flat angles C4'-P-C4' energy: -60.697 flat angles P-C4'-P energy: -43.506 tors. eta vs tors. theta energy: -67.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -836.339897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.339897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.339897 (E_RNA) where: Base-Base interactions energy: -597.049 where: short stacking energy: -232.229 Base-Backbone interact. energy: -0.322 local terms energy: -238.969228 where: bonds (distance) C4'-P energy: -52.469 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -49.961 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -63.100 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: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -798.445755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.445755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.445755 (E_RNA) where: Base-Base interactions energy: -538.890 where: short stacking energy: -216.796 Base-Backbone interact. energy: -1.259 local terms energy: -258.297186 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -53.070 flat angles C4'-P-C4' energy: -61.118 flat angles P-C4'-P energy: -40.759 tors. eta vs tors. theta energy: -56.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -761.486557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.486557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.486557 (E_RNA) where: Base-Base interactions energy: -529.411 where: short stacking energy: -224.445 Base-Backbone interact. energy: -1.069 local terms energy: -231.007425 where: bonds (distance) C4'-P energy: -50.038 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -47.644 flat angles P-C4'-P energy: -38.042 tors. eta vs tors. theta energy: -54.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -696.754495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.754495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.754495 (E_RNA) where: Base-Base interactions energy: -469.859 where: short stacking energy: -209.439 Base-Backbone interact. energy: 0.046 local terms energy: -226.941342 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -56.297 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -53.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -337.970319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.970319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.970319 (E_RNA) where: Base-Base interactions energy: -173.451 where: short stacking energy: -97.876 Base-Backbone interact. energy: 4.316 local terms energy: -168.835292 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -37.910 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -19.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -374.087560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.087560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.087560 (E_RNA) where: Base-Base interactions energy: -217.588 where: short stacking energy: -98.510 Base-Backbone interact. energy: 0.408 local terms energy: -156.906843 where: bonds (distance) C4'-P energy: -47.631 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -44.045 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -1.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1005.674917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.674917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.674917 (E_RNA) where: Base-Base interactions energy: -718.915 where: short stacking energy: -304.991 Base-Backbone interact. energy: -1.884 local terms energy: -284.875609 where: bonds (distance) C4'-P energy: -55.186 bonds (distance) P-C4' energy: -54.216 flat angles C4'-P-C4' energy: -55.368 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -86.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -901.039133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.039133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.039133 (E_RNA) where: Base-Base interactions energy: -623.887 where: short stacking energy: -258.291 Base-Backbone interact. energy: -0.471 local terms energy: -276.681666 where: bonds (distance) C4'-P energy: -54.906 bonds (distance) P-C4' energy: -58.784 flat angles C4'-P-C4' energy: -54.985 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -73.893 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: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -916.319811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.319811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.319811 (E_RNA) where: Base-Base interactions energy: -632.868 where: short stacking energy: -280.878 Base-Backbone interact. energy: -2.309 local terms energy: -281.142678 where: bonds (distance) C4'-P energy: -60.918 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -40.335 tors. eta vs tors. theta energy: -85.564 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: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -841.781437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.781437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.781437 (E_RNA) where: Base-Base interactions energy: -563.526 where: short stacking energy: -255.846 Base-Backbone interact. energy: -0.642 local terms energy: -277.613513 where: bonds (distance) C4'-P energy: -57.289 bonds (distance) P-C4' energy: -54.086 flat angles C4'-P-C4' energy: -58.411 flat angles P-C4'-P energy: -39.556 tors. eta vs tors. theta energy: -68.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -833.018348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.018348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.018348 (E_RNA) where: Base-Base interactions energy: -594.624 where: short stacking energy: -232.143 Base-Backbone interact. energy: -1.565 local terms energy: -236.829363 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -58.251 flat angles P-C4'-P energy: -36.023 tors. eta vs tors. theta energy: -55.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -828.362946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.362946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.362946 (E_RNA) where: Base-Base interactions energy: -581.986 where: short stacking energy: -229.179 Base-Backbone interact. energy: -0.541 local terms energy: -245.835781 where: bonds (distance) C4'-P energy: -34.452 bonds (distance) P-C4' energy: -48.759 flat angles C4'-P-C4' energy: -56.418 flat angles P-C4'-P energy: -35.524 tors. eta vs tors. theta energy: -70.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -742.696618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.696618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.696618 (E_RNA) where: Base-Base interactions energy: -504.301 where: short stacking energy: -220.816 Base-Backbone interact. energy: 0.425 local terms energy: -238.821316 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -49.207 flat angles C4'-P-C4' energy: -52.217 flat angles P-C4'-P energy: -38.137 tors. eta vs tors. theta energy: -57.148 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: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -678.127176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.127176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.127176 (E_RNA) where: Base-Base interactions energy: -459.929 where: short stacking energy: -205.258 Base-Backbone interact. energy: -0.656 local terms energy: -217.542089 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -50.534 flat angles C4'-P-C4' energy: -53.409 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -371.578963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.578963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.578963 (E_RNA) where: Base-Base interactions energy: -208.717 where: short stacking energy: -101.927 Base-Backbone interact. energy: -0.608 local terms energy: -162.253775 where: bonds (distance) C4'-P energy: -53.369 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -4.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -323.497907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.497907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.497907 (E_RNA) where: Base-Base interactions energy: -182.940 where: short stacking energy: -93.852 Base-Backbone interact. energy: -0.269 local terms energy: -140.289327 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -40.575 flat angles P-C4'-P energy: -15.863 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: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1011.944982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.944982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.944982 (E_RNA) where: Base-Base interactions energy: -714.864 where: short stacking energy: -301.312 Base-Backbone interact. energy: 0.044 local terms energy: -297.125154 where: bonds (distance) C4'-P energy: -49.394 bonds (distance) P-C4' energy: -58.223 flat angles C4'-P-C4' energy: -62.304 flat angles P-C4'-P energy: -40.477 tors. eta vs tors. theta energy: -86.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -900.038875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.038875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.038875 (E_RNA) where: Base-Base interactions energy: -629.151 where: short stacking energy: -248.672 Base-Backbone interact. energy: -1.539 local terms energy: -269.348560 where: bonds (distance) C4'-P energy: -47.871 bonds (distance) P-C4' energy: -54.336 flat angles C4'-P-C4' energy: -60.900 flat angles P-C4'-P energy: -38.588 tors. eta vs tors. theta energy: -67.653 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: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -920.604695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.604695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.604695 (E_RNA) where: Base-Base interactions energy: -649.479 where: short stacking energy: -299.413 Base-Backbone interact. energy: -0.817 local terms energy: -270.308291 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -46.246 flat angles C4'-P-C4' energy: -57.587 flat angles P-C4'-P energy: -40.076 tors. eta vs tors. theta energy: -80.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -867.958897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.958897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.958897 (E_RNA) where: Base-Base interactions energy: -598.550 where: short stacking energy: -267.472 Base-Backbone interact. energy: 0.869 local terms energy: -270.277675 where: bonds (distance) C4'-P energy: -49.088 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -58.672 flat angles P-C4'-P energy: -40.729 tors. eta vs tors. theta energy: -72.952 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: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -839.324547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.324547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.324547 (E_RNA) where: Base-Base interactions energy: -578.857 where: short stacking energy: -233.106 Base-Backbone interact. energy: 0.589 local terms energy: -261.057307 where: bonds (distance) C4'-P energy: -55.150 bonds (distance) P-C4' energy: -51.742 flat angles C4'-P-C4' energy: -55.726 flat angles P-C4'-P energy: -34.883 tors. eta vs tors. theta energy: -63.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -805.815377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.815377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.815377 (E_RNA) where: Base-Base interactions energy: -565.568 where: short stacking energy: -236.950 Base-Backbone interact. energy: -0.186 local terms energy: -240.061194 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -43.053 flat angles C4'-P-C4' energy: -51.134 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -69.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -737.188783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.188783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.188783 (E_RNA) where: Base-Base interactions energy: -504.454 where: short stacking energy: -210.188 Base-Backbone interact. energy: -0.704 local terms energy: -232.030661 where: bonds (distance) C4'-P energy: -43.555 bonds (distance) P-C4' energy: -47.380 flat angles C4'-P-C4' energy: -56.273 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -58.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -709.574206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.574206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.574206 (E_RNA) where: Base-Base interactions energy: -488.504 where: short stacking energy: -212.844 Base-Backbone interact. energy: 1.967 local terms energy: -223.037828 where: bonds (distance) C4'-P energy: -39.681 bonds (distance) P-C4' energy: -49.960 flat angles C4'-P-C4' energy: -42.358 flat angles P-C4'-P energy: -36.588 tors. eta vs tors. theta energy: -54.451 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: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -377.542475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.542475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.542475 (E_RNA) where: Base-Base interactions energy: -200.677 where: short stacking energy: -125.841 Base-Backbone interact. energy: -0.436 local terms energy: -176.428836 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -51.920 flat angles C4'-P-C4' energy: -39.099 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -20.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -360.742511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.742511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.742511 (E_RNA) where: Base-Base interactions energy: -212.721 where: short stacking energy: -95.010 Base-Backbone interact. energy: 1.102 local terms energy: -149.124179 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -51.432 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -20.621 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: 331 Temperature: 0.900000 Total energy: -1005.593807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.593807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.593807 (E_RNA) where: Base-Base interactions energy: -722.715 where: short stacking energy: -304.681 Base-Backbone interact. energy: 1.306 local terms energy: -284.185363 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -47.831 flat angles C4'-P-C4' energy: -63.880 flat angles P-C4'-P energy: -45.149 tors. eta vs tors. theta energy: -86.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -931.397563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.397563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.397563 (E_RNA) where: Base-Base interactions energy: -636.794 where: short stacking energy: -305.326 Base-Backbone interact. energy: 0.972 local terms energy: -295.575500 where: bonds (distance) C4'-P energy: -59.715 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -61.028 flat angles P-C4'-P energy: -39.931 tors. eta vs tors. theta energy: -84.383 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: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -875.882639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.882639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.882639 (E_RNA) where: Base-Base interactions energy: -618.061 where: short stacking energy: -254.143 Base-Backbone interact. energy: -2.236 local terms energy: -255.585743 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -46.512 flat angles C4'-P-C4' energy: -60.584 flat angles P-C4'-P energy: -37.141 tors. eta vs tors. theta energy: -65.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -871.929181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.929181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.929181 (E_RNA) where: Base-Base interactions energy: -601.340 where: short stacking energy: -268.769 Base-Backbone interact. energy: -0.906 local terms energy: -269.682878 where: bonds (distance) C4'-P energy: -54.084 bonds (distance) P-C4' energy: -50.384 flat angles C4'-P-C4' energy: -56.497 flat angles P-C4'-P energy: -36.030 tors. eta vs tors. theta energy: -72.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -848.776925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.776925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.776925 (E_RNA) where: Base-Base interactions energy: -599.356 where: short stacking energy: -232.260 Base-Backbone interact. energy: -3.220 local terms energy: -246.201036 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -52.859 flat angles P-C4'-P energy: -39.300 tors. eta vs tors. theta energy: -53.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -838.924344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.924344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.924344 (E_RNA) where: Base-Base interactions energy: -592.315 where: short stacking energy: -244.896 Base-Backbone interact. energy: -0.069 local terms energy: -246.540779 where: bonds (distance) C4'-P energy: -51.825 bonds (distance) P-C4' energy: -40.591 flat angles C4'-P-C4' energy: -51.598 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -67.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -723.396019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.396019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.396019 (E_RNA) where: Base-Base interactions energy: -489.686 where: short stacking energy: -218.301 Base-Backbone interact. energy: 1.662 local terms energy: -235.371872 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -46.313 flat angles C4'-P-C4' energy: -56.775 flat angles P-C4'-P energy: -39.393 tors. eta vs tors. theta energy: -51.423 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: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -692.408715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.408715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.408715 (E_RNA) where: Base-Base interactions energy: -467.019 where: short stacking energy: -216.621 Base-Backbone interact. energy: 2.683 local terms energy: -228.072616 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -49.833 flat angles C4'-P-C4' energy: -50.403 flat angles P-C4'-P energy: -40.330 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -394.159371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.159371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.159371 (E_RNA) where: Base-Base interactions energy: -228.790 where: short stacking energy: -142.597 Base-Backbone interact. energy: -0.642 local terms energy: -164.727333 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -53.167 flat angles C4'-P-C4' energy: -36.805 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -17.483 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: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -314.136768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.136768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.136768 (E_RNA) where: Base-Base interactions energy: -162.217 where: short stacking energy: -92.027 Base-Backbone interact. energy: -1.227 local terms energy: -150.693246 where: bonds (distance) C4'-P energy: -50.603 bonds (distance) P-C4' energy: -35.939 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -22.405 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: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1013.870671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.870671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.870671 (E_RNA) where: Base-Base interactions energy: -711.729 where: short stacking energy: -296.002 Base-Backbone interact. energy: 0.104 local terms energy: -302.245980 where: bonds (distance) C4'-P energy: -58.888 bonds (distance) P-C4' energy: -57.296 flat angles C4'-P-C4' energy: -60.225 flat angles P-C4'-P energy: -43.076 tors. eta vs tors. theta energy: -82.762 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: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -911.958413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.958413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.958413 (E_RNA) where: Base-Base interactions energy: -626.002 where: short stacking energy: -283.734 Base-Backbone interact. energy: -0.996 local terms energy: -284.960288 where: bonds (distance) C4'-P energy: -49.957 bonds (distance) P-C4' energy: -55.268 flat angles C4'-P-C4' energy: -54.392 flat angles P-C4'-P energy: -39.187 tors. eta vs tors. theta energy: -86.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -882.227772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.227772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.227772 (E_RNA) where: Base-Base interactions energy: -605.659 where: short stacking energy: -264.841 Base-Backbone interact. energy: -1.546 local terms energy: -275.022095 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -56.470 flat angles C4'-P-C4' energy: -62.514 flat angles P-C4'-P energy: -39.583 tors. eta vs tors. theta energy: -69.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -862.530406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.530406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.530406 (E_RNA) where: Base-Base interactions energy: -602.838 where: short stacking energy: -263.363 Base-Backbone interact. energy: -0.739 local terms energy: -258.953188 where: bonds (distance) C4'-P energy: -54.391 bonds (distance) P-C4' energy: -47.162 flat angles C4'-P-C4' energy: -46.319 flat angles P-C4'-P energy: -45.358 tors. eta vs tors. theta energy: -65.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -843.736483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.736483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.736483 (E_RNA) where: Base-Base interactions energy: -606.796 where: short stacking energy: -236.902 Base-Backbone interact. energy: -3.986 local terms energy: -232.954748 where: bonds (distance) C4'-P energy: -48.802 bonds (distance) P-C4' energy: -41.967 flat angles C4'-P-C4' energy: -54.837 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -59.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -814.151784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.151784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.151784 (E_RNA) where: Base-Base interactions energy: -570.838 where: short stacking energy: -218.575 Base-Backbone interact. energy: -2.830 local terms energy: -240.483752 where: bonds (distance) C4'-P energy: -46.202 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -49.598 flat angles P-C4'-P energy: -34.690 tors. eta vs tors. theta energy: -63.569 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: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -714.797793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.797793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.797793 (E_RNA) where: Base-Base interactions energy: -486.621 where: short stacking energy: -224.941 Base-Backbone interact. energy: 0.520 local terms energy: -228.697146 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -49.367 flat angles P-C4'-P energy: -39.391 tors. eta vs tors. theta energy: -57.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -702.967589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.967589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.967589 (E_RNA) where: Base-Base interactions energy: -495.765 where: short stacking energy: -220.548 Base-Backbone interact. energy: -0.465 local terms energy: -206.737465 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -53.788 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -405.630230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.630230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.630230 (E_RNA) where: Base-Base interactions energy: -248.696 where: short stacking energy: -105.311 Base-Backbone interact. energy: -1.508 local terms energy: -155.426170 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -43.200 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -3.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -339.073414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.073414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.073414 (E_RNA) where: Base-Base interactions energy: -193.134 where: short stacking energy: -124.529 Base-Backbone interact. energy: 0.996 local terms energy: -146.934967 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -27.849 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: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1011.652614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.652614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.652614 (E_RNA) where: Base-Base interactions energy: -714.825 where: short stacking energy: -289.187 Base-Backbone interact. energy: -1.283 local terms energy: -295.544627 where: bonds (distance) C4'-P energy: -51.552 bonds (distance) P-C4' energy: -61.393 flat angles C4'-P-C4' energy: -59.014 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -84.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -914.849436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.849436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.849436 (E_RNA) where: Base-Base interactions energy: -614.920 where: short stacking energy: -282.226 Base-Backbone interact. energy: -0.295 local terms energy: -299.633777 where: bonds (distance) C4'-P energy: -53.647 bonds (distance) P-C4' energy: -61.102 flat angles C4'-P-C4' energy: -59.595 flat angles P-C4'-P energy: -42.498 tors. eta vs tors. theta energy: -82.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -894.176495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.176495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.176495 (E_RNA) where: Base-Base interactions energy: -613.605 where: short stacking energy: -275.001 Base-Backbone interact. energy: -1.757 local terms energy: -278.813716 where: bonds (distance) C4'-P energy: -55.944 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -56.044 flat angles P-C4'-P energy: -39.490 tors. eta vs tors. theta energy: -82.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -863.511836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.511836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.511836 (E_RNA) where: Base-Base interactions energy: -604.295 where: short stacking energy: -254.344 Base-Backbone interact. energy: -2.653 local terms energy: -256.564003 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -51.452 flat angles C4'-P-C4' energy: -56.963 flat angles P-C4'-P energy: -38.467 tors. eta vs tors. theta energy: -68.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -824.915937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.915937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.915937 (E_RNA) where: Base-Base interactions energy: -579.475 where: short stacking energy: -224.838 Base-Backbone interact. energy: -2.885 local terms energy: -242.555957 where: bonds (distance) C4'-P energy: -45.771 bonds (distance) P-C4' energy: -57.467 flat angles C4'-P-C4' energy: -57.443 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -825.800410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.800410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.800410 (E_RNA) where: Base-Base interactions energy: -563.348 where: short stacking energy: -254.384 Base-Backbone interact. energy: -0.361 local terms energy: -262.091460 where: bonds (distance) C4'-P energy: -49.481 bonds (distance) P-C4' energy: -56.484 flat angles C4'-P-C4' energy: -51.958 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -74.552 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: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -732.958056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.958056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.958056 (E_RNA) where: Base-Base interactions energy: -503.482 where: short stacking energy: -212.894 Base-Backbone interact. energy: -1.037 local terms energy: -228.439112 where: bonds (distance) C4'-P energy: -47.767 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -47.774 flat angles P-C4'-P energy: -37.185 tors. eta vs tors. theta energy: -52.214 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: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -705.528869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.528869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.528869 (E_RNA) where: Base-Base interactions energy: -480.117 where: short stacking energy: -211.986 Base-Backbone interact. energy: 1.452 local terms energy: -226.863890 where: bonds (distance) C4'-P energy: -33.056 bonds (distance) P-C4' energy: -42.816 flat angles C4'-P-C4' energy: -54.785 flat angles P-C4'-P energy: -39.859 tors. eta vs tors. theta energy: -56.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -405.822438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.822438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.822438 (E_RNA) where: Base-Base interactions energy: -240.831 where: short stacking energy: -138.144 Base-Backbone interact. energy: -2.354 local terms energy: -162.637609 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -36.410 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -17.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -353.204783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.204783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.204783 (E_RNA) where: Base-Base interactions energy: -187.266 where: short stacking energy: -113.287 Base-Backbone interact. energy: -0.547 local terms energy: -165.391747 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -40.812 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -17.115 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: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1005.931805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.931805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.931805 (E_RNA) where: Base-Base interactions energy: -714.642 where: short stacking energy: -285.992 Base-Backbone interact. energy: -2.471 local terms energy: -288.819437 where: bonds (distance) C4'-P energy: -53.740 bonds (distance) P-C4' energy: -53.092 flat angles C4'-P-C4' energy: -56.085 flat angles P-C4'-P energy: -43.714 tors. eta vs tors. theta energy: -82.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -927.114547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.114547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.114547 (E_RNA) where: Base-Base interactions energy: -634.514 where: short stacking energy: -280.229 Base-Backbone interact. energy: -2.034 local terms energy: -290.566958 where: bonds (distance) C4'-P energy: -55.996 bonds (distance) P-C4' energy: -49.985 flat angles C4'-P-C4' energy: -61.782 flat angles P-C4'-P energy: -43.195 tors. eta vs tors. theta energy: -79.608 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: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -901.659102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.659102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.659102 (E_RNA) where: Base-Base interactions energy: -616.454 where: short stacking energy: -264.477 Base-Backbone interact. energy: -1.327 local terms energy: -283.878131 where: bonds (distance) C4'-P energy: -49.816 bonds (distance) P-C4' energy: -54.870 flat angles C4'-P-C4' energy: -63.424 flat angles P-C4'-P energy: -37.686 tors. eta vs tors. theta energy: -78.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -874.822736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.822736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.822736 (E_RNA) where: Base-Base interactions energy: -613.279 where: short stacking energy: -267.046 Base-Backbone interact. energy: -1.256 local terms energy: -260.287240 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -52.289 flat angles C4'-P-C4' energy: -56.278 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -71.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -832.066530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.066530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.066530 (E_RNA) where: Base-Base interactions energy: -589.139 where: short stacking energy: -252.762 Base-Backbone interact. energy: -1.581 local terms energy: -241.346478 where: bonds (distance) C4'-P energy: -48.332 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -50.196 flat angles P-C4'-P energy: -32.054 tors. eta vs tors. theta energy: -66.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -793.159049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.159049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.159049 (E_RNA) where: Base-Base interactions energy: -563.926 where: short stacking energy: -235.295 Base-Backbone interact. energy: 1.305 local terms energy: -230.537326 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -52.605 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -62.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -732.260984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.260984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.260984 (E_RNA) where: Base-Base interactions energy: -506.597 where: short stacking energy: -219.850 Base-Backbone interact. energy: -0.768 local terms energy: -224.895753 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -48.902 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: -57.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -622.771995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.771995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.771995 (E_RNA) where: Base-Base interactions energy: -420.721 where: short stacking energy: -170.361 Base-Backbone interact. energy: 0.595 local terms energy: -202.646239 where: bonds (distance) C4'-P energy: -45.795 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -53.338 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -41.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -435.254829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.254829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.254829 (E_RNA) where: Base-Base interactions energy: -274.221 where: short stacking energy: -132.859 Base-Backbone interact. energy: -0.397 local terms energy: -160.636961 where: bonds (distance) C4'-P energy: -51.711 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -12.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -367.226266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.226266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.226266 (E_RNA) where: Base-Base interactions energy: -187.759 where: short stacking energy: -110.437 Base-Backbone interact. energy: -0.050 local terms energy: -179.417977 where: bonds (distance) C4'-P energy: -47.017 bonds (distance) P-C4' energy: -49.648 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -17.027 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: 335 Temperature: 0.900000 Total energy: -1024.502502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.502502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.502502 (E_RNA) where: Base-Base interactions energy: -724.585 where: short stacking energy: -298.434 Base-Backbone interact. energy: -0.612 local terms energy: -299.305807 where: bonds (distance) C4'-P energy: -48.095 bonds (distance) P-C4' energy: -54.520 flat angles C4'-P-C4' energy: -66.431 flat angles P-C4'-P energy: -44.416 tors. eta vs tors. theta energy: -85.844 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: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -920.633301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.633301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.633301 (E_RNA) where: Base-Base interactions energy: -627.555 where: short stacking energy: -268.807 Base-Backbone interact. energy: -0.325 local terms energy: -292.753064 where: bonds (distance) C4'-P energy: -59.243 bonds (distance) P-C4' energy: -58.773 flat angles C4'-P-C4' energy: -56.178 flat angles P-C4'-P energy: -40.179 tors. eta vs tors. theta energy: -78.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -919.651185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.651185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.651185 (E_RNA) where: Base-Base interactions energy: -635.371 where: short stacking energy: -282.163 Base-Backbone interact. energy: 0.226 local terms energy: -284.506276 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -59.494 flat angles C4'-P-C4' energy: -62.680 flat angles P-C4'-P energy: -43.523 tors. eta vs tors. theta energy: -76.873 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: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -859.680896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.680896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.680896 (E_RNA) where: Base-Base interactions energy: -610.027 where: short stacking energy: -245.462 Base-Backbone interact. energy: 0.772 local terms energy: -250.425904 where: bonds (distance) C4'-P energy: -49.439 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -37.933 tors. eta vs tors. theta energy: -68.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -814.909881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.909881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.909881 (E_RNA) where: Base-Base interactions energy: -574.188 where: short stacking energy: -226.649 Base-Backbone interact. energy: -0.954 local terms energy: -239.768192 where: bonds (distance) C4'-P energy: -53.144 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -54.641 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -61.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -817.191129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.191129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.191129 (E_RNA) where: Base-Base interactions energy: -569.873 where: short stacking energy: -250.358 Base-Backbone interact. energy: -0.495 local terms energy: -246.823276 where: bonds (distance) C4'-P energy: -41.650 bonds (distance) P-C4' energy: -48.478 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -77.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -720.928685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.928685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.928685 (E_RNA) where: Base-Base interactions energy: -502.574 where: short stacking energy: -219.713 Base-Backbone interact. energy: -1.202 local terms energy: -217.152990 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -41.691 flat angles P-C4'-P energy: -37.753 tors. eta vs tors. theta energy: -54.555 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: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -655.981409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.981409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.981409 (E_RNA) where: Base-Base interactions energy: -438.873 where: short stacking energy: -199.366 Base-Backbone interact. energy: 1.077 local terms energy: -218.185825 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -49.247 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -37.666 tors. eta vs tors. theta energy: -45.731 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: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -506.590118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.590118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.590118 (E_RNA) where: Base-Base interactions energy: -323.855 where: short stacking energy: -148.563 Base-Backbone interact. energy: 0.347 local terms energy: -183.081646 where: bonds (distance) C4'-P energy: -46.397 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -41.622 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -35.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -317.789981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.789981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.789981 (E_RNA) where: Base-Base interactions energy: -168.437 where: short stacking energy: -97.489 Base-Backbone interact. energy: 0.366 local terms energy: -149.718446 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -46.019 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -5.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1010.848030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.848030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.848030 (E_RNA) where: Base-Base interactions energy: -714.294 where: short stacking energy: -290.219 Base-Backbone interact. energy: -1.983 local terms energy: -294.570523 where: bonds (distance) C4'-P energy: -50.526 bonds (distance) P-C4' energy: -61.116 flat angles C4'-P-C4' energy: -59.559 flat angles P-C4'-P energy: -37.334 tors. eta vs tors. theta energy: -86.035 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: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -946.442995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.442995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.442995 (E_RNA) where: Base-Base interactions energy: -651.833 where: short stacking energy: -300.321 Base-Backbone interact. energy: -0.171 local terms energy: -294.439567 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -62.436 flat angles C4'-P-C4' energy: -68.349 flat angles P-C4'-P energy: -38.770 tors. eta vs tors. theta energy: -86.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -921.899220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.899220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.899220 (E_RNA) where: Base-Base interactions energy: -631.772 where: short stacking energy: -288.111 Base-Backbone interact. energy: 1.553 local terms energy: -291.680653 where: bonds (distance) C4'-P energy: -53.498 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -61.138 flat angles P-C4'-P energy: -49.272 tors. eta vs tors. theta energy: -79.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -866.485738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.485738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.485738 (E_RNA) where: Base-Base interactions energy: -606.570 where: short stacking energy: -251.285 Base-Backbone interact. energy: -1.303 local terms energy: -258.612371 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -52.815 flat angles C4'-P-C4' energy: -57.307 flat angles P-C4'-P energy: -37.144 tors. eta vs tors. theta energy: -65.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -854.948150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.948150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.948150 (E_RNA) where: Base-Base interactions energy: -602.208 where: short stacking energy: -251.066 Base-Backbone interact. energy: -2.415 local terms energy: -250.325181 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -46.811 flat angles C4'-P-C4' energy: -49.438 flat angles P-C4'-P energy: -40.238 tors. eta vs tors. theta energy: -67.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -811.114846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.114846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.114846 (E_RNA) where: Base-Base interactions energy: -575.184 where: short stacking energy: -236.671 Base-Backbone interact. energy: 0.470 local terms energy: -236.401230 where: bonds (distance) C4'-P energy: -51.271 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -54.307 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -57.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -730.572449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.572449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.572449 (E_RNA) where: Base-Base interactions energy: -501.313 where: short stacking energy: -203.566 Base-Backbone interact. energy: -0.777 local terms energy: -228.482425 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -49.714 flat angles C4'-P-C4' energy: -46.284 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -55.867 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: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -644.925160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.925160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.925160 (E_RNA) where: Base-Base interactions energy: -430.882 where: short stacking energy: -196.454 Base-Backbone interact. energy: -0.203 local terms energy: -213.840116 where: bonds (distance) C4'-P energy: -42.781 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -54.137 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -46.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -496.358517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.358517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.358517 (E_RNA) where: Base-Base interactions energy: -308.948 where: short stacking energy: -144.746 Base-Backbone interact. energy: -1.824 local terms energy: -185.587237 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -19.221 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: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -346.863337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.863337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.863337 (E_RNA) where: Base-Base interactions energy: -178.000 where: short stacking energy: -98.201 Base-Backbone interact. energy: -0.218 local terms energy: -168.645925 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -54.789 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: 0.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1006.940137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.940137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.940137 (E_RNA) where: Base-Base interactions energy: -718.416 where: short stacking energy: -303.204 Base-Backbone interact. energy: 0.169 local terms energy: -288.693339 where: bonds (distance) C4'-P energy: -55.953 bonds (distance) P-C4' energy: -47.730 flat angles C4'-P-C4' energy: -62.354 flat angles P-C4'-P energy: -37.064 tors. eta vs tors. theta energy: -85.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -939.807336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.807336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.807336 (E_RNA) where: Base-Base interactions energy: -645.721 where: short stacking energy: -293.297 Base-Backbone interact. energy: -1.751 local terms energy: -292.335593 where: bonds (distance) C4'-P energy: -50.458 bonds (distance) P-C4' energy: -49.505 flat angles C4'-P-C4' energy: -63.567 flat angles P-C4'-P energy: -48.576 tors. eta vs tors. theta energy: -80.229 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: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -927.795044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.795044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.795044 (E_RNA) where: Base-Base interactions energy: -633.733 where: short stacking energy: -284.162 Base-Backbone interact. energy: -0.555 local terms energy: -293.507495 where: bonds (distance) C4'-P energy: -49.621 bonds (distance) P-C4' energy: -54.794 flat angles C4'-P-C4' energy: -60.416 flat angles P-C4'-P energy: -38.165 tors. eta vs tors. theta energy: -90.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -864.608664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.608664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.608664 (E_RNA) where: Base-Base interactions energy: -606.288 where: short stacking energy: -258.243 Base-Backbone interact. energy: 0.060 local terms energy: -258.380255 where: bonds (distance) C4'-P energy: -49.329 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -54.656 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -77.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -804.285418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.285418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.285418 (E_RNA) where: Base-Base interactions energy: -568.136 where: short stacking energy: -219.908 Base-Backbone interact. energy: -0.538 local terms energy: -235.611362 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -68.025 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: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -806.546741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.546741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.546741 (E_RNA) where: Base-Base interactions energy: -558.258 where: short stacking energy: -228.462 Base-Backbone interact. energy: 4.046 local terms energy: -252.335079 where: bonds (distance) C4'-P energy: -51.507 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -51.255 flat angles P-C4'-P energy: -42.832 tors. eta vs tors. theta energy: -59.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -684.895616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.895616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.895616 (E_RNA) where: Base-Base interactions energy: -454.639 where: short stacking energy: -211.525 Base-Backbone interact. energy: -0.141 local terms energy: -230.116408 where: bonds (distance) C4'-P energy: -47.564 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -48.606 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -57.397 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: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -616.827593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.827593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.827593 (E_RNA) where: Base-Base interactions energy: -404.215 where: short stacking energy: -164.081 Base-Backbone interact. energy: -1.183 local terms energy: -211.430334 where: bonds (distance) C4'-P energy: -47.109 bonds (distance) P-C4' energy: -51.823 flat angles C4'-P-C4' energy: -49.103 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -29.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -442.670735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.670735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.670735 (E_RNA) where: Base-Base interactions energy: -264.959 where: short stacking energy: -112.746 Base-Backbone interact. energy: -1.298 local terms energy: -176.413834 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -42.690 flat angles C4'-P-C4' energy: -42.558 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -16.078 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: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -342.908430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.908430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.908430 (E_RNA) where: Base-Base interactions energy: -184.112 where: short stacking energy: -89.538 Base-Backbone interact. energy: 0.815 local terms energy: -159.612190 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -40.665 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -8.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1012.652398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.652398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.652398 (E_RNA) where: Base-Base interactions energy: -710.992 where: short stacking energy: -292.100 Base-Backbone interact. energy: -1.711 local terms energy: -299.949124 where: bonds (distance) C4'-P energy: -55.095 bonds (distance) P-C4' energy: -58.141 flat angles C4'-P-C4' energy: -53.052 flat angles P-C4'-P energy: -47.292 tors. eta vs tors. theta energy: -86.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -930.762318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.762318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.762318 (E_RNA) where: Base-Base interactions energy: -637.262 where: short stacking energy: -274.860 Base-Backbone interact. energy: -1.225 local terms energy: -292.274685 where: bonds (distance) C4'-P energy: -52.213 bonds (distance) P-C4' energy: -55.392 flat angles C4'-P-C4' energy: -67.440 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -82.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -874.436980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.436980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.436980 (E_RNA) where: Base-Base interactions energy: -640.145 where: short stacking energy: -249.025 Base-Backbone interact. energy: 0.756 local terms energy: -235.048272 where: bonds (distance) C4'-P energy: -55.740 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -48.567 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -62.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -876.239592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.239592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.239592 (E_RNA) where: Base-Base interactions energy: -588.780 where: short stacking energy: -255.117 Base-Backbone interact. energy: -0.234 local terms energy: -287.226192 where: bonds (distance) C4'-P energy: -49.828 bonds (distance) P-C4' energy: -53.182 flat angles C4'-P-C4' energy: -58.696 flat angles P-C4'-P energy: -43.848 tors. eta vs tors. theta energy: -81.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -841.007054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.007054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.007054 (E_RNA) where: Base-Base interactions energy: -579.252 where: short stacking energy: -246.954 Base-Backbone interact. energy: -0.764 local terms energy: -260.991593 where: bonds (distance) C4'-P energy: -47.279 bonds (distance) P-C4' energy: -49.938 flat angles C4'-P-C4' energy: -55.803 flat angles P-C4'-P energy: -38.613 tors. eta vs tors. theta energy: -69.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -842.795583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.795583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.795583 (E_RNA) where: Base-Base interactions energy: -592.546 where: short stacking energy: -244.403 Base-Backbone interact. energy: -0.891 local terms energy: -249.359181 where: bonds (distance) C4'-P energy: -51.750 bonds (distance) P-C4' energy: -57.340 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -37.848 tors. eta vs tors. theta energy: -54.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -621.972244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.972244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.972244 (E_RNA) where: Base-Base interactions energy: -417.607 where: short stacking energy: -174.659 Base-Backbone interact. energy: -0.317 local terms energy: -204.048466 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -47.902 flat angles C4'-P-C4' energy: -55.023 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -33.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -632.853229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.853229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.853229 (E_RNA) where: Base-Base interactions energy: -412.305 where: short stacking energy: -196.005 Base-Backbone interact. energy: -0.735 local terms energy: -219.813603 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -42.927 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -39.391 tors. eta vs tors. theta energy: -45.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -356.736894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.736894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.736894 (E_RNA) where: Base-Base interactions energy: -205.573 where: short stacking energy: -106.777 Base-Backbone interact. energy: 5.053 local terms energy: -156.217229 where: bonds (distance) C4'-P energy: -48.673 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -47.736 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -7.146 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: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -452.961016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.961016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.961016 (E_RNA) where: Base-Base interactions energy: -278.803 where: short stacking energy: -112.671 Base-Backbone interact. energy: -1.127 local terms energy: -173.030441 where: bonds (distance) C4'-P energy: -57.878 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -11.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1009.550239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.550239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.550239 (E_RNA) where: Base-Base interactions energy: -715.804 where: short stacking energy: -297.199 Base-Backbone interact. energy: -0.624 local terms energy: -293.121817 where: bonds (distance) C4'-P energy: -60.619 bonds (distance) P-C4' energy: -53.283 flat angles C4'-P-C4' energy: -56.832 flat angles P-C4'-P energy: -42.902 tors. eta vs tors. theta energy: -79.485 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: 2, replica: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -932.153884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.153884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.153884 (E_RNA) where: Base-Base interactions energy: -640.793 where: short stacking energy: -290.697 Base-Backbone interact. energy: -1.933 local terms energy: -289.427766 where: bonds (distance) C4'-P energy: -54.504 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -59.364 flat angles P-C4'-P energy: -41.198 tors. eta vs tors. theta energy: -84.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -885.528463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.528463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.528463 (E_RNA) where: Base-Base interactions energy: -619.665 where: short stacking energy: -251.858 Base-Backbone interact. energy: -0.847 local terms energy: -265.015770 where: bonds (distance) C4'-P energy: -50.027 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -61.038 flat angles P-C4'-P energy: -37.008 tors. eta vs tors. theta energy: -67.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -869.791361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.791361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.791361 (E_RNA) where: Base-Base interactions energy: -608.234 where: short stacking energy: -254.812 Base-Backbone interact. energy: -2.726 local terms energy: -258.831093 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -52.853 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -78.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -882.286029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.286029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.286029 (E_RNA) where: Base-Base interactions energy: -605.238 where: short stacking energy: -263.842 Base-Backbone interact. energy: 0.985 local terms energy: -278.032764 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -53.857 flat angles C4'-P-C4' energy: -60.019 flat angles P-C4'-P energy: -38.641 tors. eta vs tors. theta energy: -84.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -796.428391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.428391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.428391 (E_RNA) where: Base-Base interactions energy: -566.394 where: short stacking energy: -233.782 Base-Backbone interact. energy: -0.711 local terms energy: -229.322883 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -46.676 flat angles C4'-P-C4' energy: -47.249 flat angles P-C4'-P energy: -37.185 tors. eta vs tors. theta energy: -56.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -662.504309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.504309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.504309 (E_RNA) where: Base-Base interactions energy: -436.915 where: short stacking energy: -204.493 Base-Backbone interact. energy: 0.581 local terms energy: -226.170262 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -49.266 flat angles C4'-P-C4' energy: -57.061 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -48.321 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: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -643.349769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.349769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.349769 (E_RNA) where: Base-Base interactions energy: -428.509 where: short stacking energy: -197.559 Base-Backbone interact. energy: -2.490 local terms energy: -212.350944 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -46.969 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -48.470 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: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -362.551777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.551777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.551777 (E_RNA) where: Base-Base interactions energy: -195.477 where: short stacking energy: -98.655 Base-Backbone interact. energy: 1.085 local terms energy: -168.160193 where: bonds (distance) C4'-P energy: -38.592 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -46.864 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -5.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -482.675353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.675353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.675353 (E_RNA) where: Base-Base interactions energy: -321.960 where: short stacking energy: -155.837 Base-Backbone interact. energy: -1.325 local terms energy: -159.390255 where: bonds (distance) C4'-P energy: -42.776 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -18.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1003.226856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.226856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.226856 (E_RNA) where: Base-Base interactions energy: -722.140 where: short stacking energy: -295.202 Base-Backbone interact. energy: -0.326 local terms energy: -280.760695 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -50.592 flat angles C4'-P-C4' energy: -59.993 flat angles P-C4'-P energy: -40.150 tors. eta vs tors. theta energy: -82.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -931.514796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.514796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.514796 (E_RNA) where: Base-Base interactions energy: -650.419 where: short stacking energy: -286.140 Base-Backbone interact. energy: -0.606 local terms energy: -280.490717 where: bonds (distance) C4'-P energy: -50.342 bonds (distance) P-C4' energy: -53.793 flat angles C4'-P-C4' energy: -57.480 flat angles P-C4'-P energy: -36.130 tors. eta vs tors. theta energy: -82.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -887.377611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.377611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.377611 (E_RNA) where: Base-Base interactions energy: -616.644 where: short stacking energy: -250.987 Base-Backbone interact. energy: -0.737 local terms energy: -269.996279 where: bonds (distance) C4'-P energy: -53.774 bonds (distance) P-C4' energy: -57.176 flat angles C4'-P-C4' energy: -52.389 flat angles P-C4'-P energy: -36.939 tors. eta vs tors. theta energy: -69.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -865.819454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.819454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.819454 (E_RNA) where: Base-Base interactions energy: -610.458 where: short stacking energy: -260.826 Base-Backbone interact. energy: -2.712 local terms energy: -252.649812 where: bonds (distance) C4'-P energy: -42.032 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -53.944 flat angles P-C4'-P energy: -38.985 tors. eta vs tors. theta energy: -75.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -822.964783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.964783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.964783 (E_RNA) where: Base-Base interactions energy: -561.635 where: short stacking energy: -262.277 Base-Backbone interact. energy: -0.165 local terms energy: -261.165018 where: bonds (distance) C4'-P energy: -58.275 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -53.293 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -73.372 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: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -768.327062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.327062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.327062 (E_RNA) where: Base-Base interactions energy: -549.637 where: short stacking energy: -232.828 Base-Backbone interact. energy: 4.805 local terms energy: -223.495363 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -50.920 flat angles P-C4'-P energy: -35.990 tors. eta vs tors. theta energy: -53.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -673.139224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.139224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.139224 (E_RNA) where: Base-Base interactions energy: -474.744 where: short stacking energy: -208.423 Base-Backbone interact. energy: -0.306 local terms energy: -198.089103 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -40.319 flat angles C4'-P-C4' energy: -53.134 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -45.824 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: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -608.865926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.865926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.865926 (E_RNA) where: Base-Base interactions energy: -412.751 where: short stacking energy: -187.611 Base-Backbone interact. energy: -1.208 local terms energy: -194.906926 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -52.439 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -43.885 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: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -543.140793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.140793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.140793 (E_RNA) where: Base-Base interactions energy: -357.816 where: short stacking energy: -150.615 Base-Backbone interact. energy: 0.403 local terms energy: -185.727319 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -43.099 flat angles C4'-P-C4' energy: -58.150 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -24.255 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: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -347.635743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.635743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.635743 (E_RNA) where: Base-Base interactions energy: -189.376 where: short stacking energy: -99.555 Base-Backbone interact. energy: -2.416 local terms energy: -155.844067 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -22.831 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: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1012.165693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.165693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.165693 (E_RNA) where: Base-Base interactions energy: -723.708 where: short stacking energy: -307.099 Base-Backbone interact. energy: -0.124 local terms energy: -288.334048 where: bonds (distance) C4'-P energy: -51.776 bonds (distance) P-C4' energy: -55.838 flat angles C4'-P-C4' energy: -62.439 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -84.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -931.278289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.278289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.278289 (E_RNA) where: Base-Base interactions energy: -633.553 where: short stacking energy: -273.370 Base-Backbone interact. energy: -0.332 local terms energy: -297.393830 where: bonds (distance) C4'-P energy: -51.664 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -64.698 flat angles P-C4'-P energy: -50.358 tors. eta vs tors. theta energy: -87.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -896.358849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.358849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.358849 (E_RNA) where: Base-Base interactions energy: -626.578 where: short stacking energy: -251.420 Base-Backbone interact. energy: -2.189 local terms energy: -267.591563 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -50.523 flat angles C4'-P-C4' energy: -58.435 flat angles P-C4'-P energy: -41.642 tors. eta vs tors. theta energy: -70.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -862.636445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.636445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.636445 (E_RNA) where: Base-Base interactions energy: -597.398 where: short stacking energy: -280.451 Base-Backbone interact. energy: -0.967 local terms energy: -264.270939 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -59.394 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -78.565 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: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -811.901856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.901856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.901856 (E_RNA) where: Base-Base interactions energy: -560.086 where: short stacking energy: -251.212 Base-Backbone interact. energy: -1.405 local terms energy: -250.411224 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -57.344 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -72.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -793.581466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.581466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.581466 (E_RNA) where: Base-Base interactions energy: -562.996 where: short stacking energy: -249.851 Base-Backbone interact. energy: 0.383 local terms energy: -230.968615 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -47.295 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -57.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -634.831008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.831008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.831008 (E_RNA) where: Base-Base interactions energy: -409.425 where: short stacking energy: -182.680 Base-Backbone interact. energy: -2.003 local terms energy: -223.403233 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -49.561 flat angles C4'-P-C4' energy: -51.042 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -547.725895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.725895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.725895 (E_RNA) where: Base-Base interactions energy: -358.111 where: short stacking energy: -153.230 Base-Backbone interact. energy: -1.107 local terms energy: -188.508234 where: bonds (distance) C4'-P energy: -41.813 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -46.822 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -30.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -641.117786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.117786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.117786 (E_RNA) where: Base-Base interactions energy: -445.910 where: short stacking energy: -183.794 Base-Backbone interact. energy: -1.382 local terms energy: -193.826161 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -330.298705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.298705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.298705 (E_RNA) where: Base-Base interactions energy: -186.894 where: short stacking energy: -92.936 Base-Backbone interact. energy: 2.427 local terms energy: -145.831048 where: bonds (distance) C4'-P energy: -45.277 bonds (distance) P-C4' energy: -48.015 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: 6.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1021.657686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.657686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.657686 (E_RNA) where: Base-Base interactions energy: -712.619 where: short stacking energy: -296.463 Base-Backbone interact. energy: -3.194 local terms energy: -305.844634 where: bonds (distance) C4'-P energy: -52.866 bonds (distance) P-C4' energy: -56.250 flat angles C4'-P-C4' energy: -62.620 flat angles P-C4'-P energy: -51.694 tors. eta vs tors. theta energy: -82.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -933.261396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.261396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.261396 (E_RNA) where: Base-Base interactions energy: -646.175 where: short stacking energy: -266.105 Base-Backbone interact. energy: -0.256 local terms energy: -286.829414 where: bonds (distance) C4'-P energy: -54.942 bonds (distance) P-C4' energy: -50.640 flat angles C4'-P-C4' energy: -58.176 flat angles P-C4'-P energy: -45.984 tors. eta vs tors. theta energy: -77.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -894.004767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.004767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.004767 (E_RNA) where: Base-Base interactions energy: -629.311 where: short stacking energy: -268.284 Base-Backbone interact. energy: 0.245 local terms energy: -264.939068 where: bonds (distance) C4'-P energy: -58.008 bonds (distance) P-C4' energy: -44.814 flat angles C4'-P-C4' energy: -54.002 flat angles P-C4'-P energy: -42.894 tors. eta vs tors. theta energy: -65.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -874.568838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.568838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.568838 (E_RNA) where: Base-Base interactions energy: -602.391 where: short stacking energy: -252.794 Base-Backbone interact. energy: -0.657 local terms energy: -271.520313 where: bonds (distance) C4'-P energy: -46.293 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -60.527 flat angles P-C4'-P energy: -37.265 tors. eta vs tors. theta energy: -77.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -793.662377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.662377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.662377 (E_RNA) where: Base-Base interactions energy: -563.215 where: short stacking energy: -238.333 Base-Backbone interact. energy: -1.274 local terms energy: -229.173231 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -39.787 flat angles C4'-P-C4' energy: -57.852 flat angles P-C4'-P energy: -37.487 tors. eta vs tors. theta energy: -54.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -817.912512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.912512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.912512 (E_RNA) where: Base-Base interactions energy: -562.874 where: short stacking energy: -245.809 Base-Backbone interact. energy: -0.162 local terms energy: -254.876728 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -56.077 flat angles P-C4'-P energy: -38.107 tors. eta vs tors. theta energy: -71.669 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: 342 Temperature: 1.200000 Total energy: -680.214192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.214192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.214192 (E_RNA) where: Base-Base interactions energy: -454.237 where: short stacking energy: -189.119 Base-Backbone interact. energy: 0.781 local terms energy: -226.758213 where: bonds (distance) C4'-P energy: -44.007 bonds (distance) P-C4' energy: -56.798 flat angles C4'-P-C4' energy: -54.089 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -535.386451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.386451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.386451 (E_RNA) where: Base-Base interactions energy: -346.573 where: short stacking energy: -155.573 Base-Backbone interact. energy: 3.861 local terms energy: -192.675134 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -55.826 flat angles C4'-P-C4' energy: -37.681 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -35.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -526.198140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.198140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.198140 (E_RNA) where: Base-Base interactions energy: -324.279 where: short stacking energy: -152.603 Base-Backbone interact. energy: -1.142 local terms energy: -200.777253 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -53.682 flat angles C4'-P-C4' energy: -39.309 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -330.310456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.310456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.310456 (E_RNA) where: Base-Base interactions energy: -163.532 where: short stacking energy: -93.347 Base-Backbone interact. energy: -0.484 local terms energy: -166.295120 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -51.750 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -4.748 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: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1009.960911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.960911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.960911 (E_RNA) where: Base-Base interactions energy: -720.775 where: short stacking energy: -288.936 Base-Backbone interact. energy: 1.758 local terms energy: -290.944230 where: bonds (distance) C4'-P energy: -55.222 bonds (distance) P-C4' energy: -55.460 flat angles C4'-P-C4' energy: -56.058 flat angles P-C4'-P energy: -41.529 tors. eta vs tors. theta energy: -82.674 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: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -930.286895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.286895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.286895 (E_RNA) where: Base-Base interactions energy: -646.987 where: short stacking energy: -289.600 Base-Backbone interact. energy: 0.382 local terms energy: -283.681922 where: bonds (distance) C4'-P energy: -50.829 bonds (distance) P-C4' energy: -51.464 flat angles C4'-P-C4' energy: -55.013 flat angles P-C4'-P energy: -39.879 tors. eta vs tors. theta energy: -86.496 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: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -898.717390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.717390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.717390 (E_RNA) where: Base-Base interactions energy: -620.568 where: short stacking energy: -270.581 Base-Backbone interact. energy: -0.971 local terms energy: -277.178230 where: bonds (distance) C4'-P energy: -52.434 bonds (distance) P-C4' energy: -52.994 flat angles C4'-P-C4' energy: -55.204 flat angles P-C4'-P energy: -37.523 tors. eta vs tors. theta energy: -79.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -848.116905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.116905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.116905 (E_RNA) where: Base-Base interactions energy: -582.946 where: short stacking energy: -242.951 Base-Backbone interact. energy: -2.314 local terms energy: -262.856037 where: bonds (distance) C4'-P energy: -51.858 bonds (distance) P-C4' energy: -48.891 flat angles C4'-P-C4' energy: -56.419 flat angles P-C4'-P energy: -37.717 tors. eta vs tors. theta energy: -67.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -811.637801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.637801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.637801 (E_RNA) where: Base-Base interactions energy: -561.489 where: short stacking energy: -226.030 Base-Backbone interact. energy: -2.033 local terms energy: -248.116646 where: bonds (distance) C4'-P energy: -38.638 bonds (distance) P-C4' energy: -51.725 flat angles C4'-P-C4' energy: -50.631 flat angles P-C4'-P energy: -41.382 tors. eta vs tors. theta energy: -65.741 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: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -790.848916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.848916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.848916 (E_RNA) where: Base-Base interactions energy: -543.919 where: short stacking energy: -224.462 Base-Backbone interact. energy: 0.772 local terms energy: -247.702511 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -49.543 flat angles C4'-P-C4' energy: -46.867 flat angles P-C4'-P energy: -38.547 tors. eta vs tors. theta energy: -71.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -644.067155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.067155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.067155 (E_RNA) where: Base-Base interactions energy: -434.746 where: short stacking energy: -192.046 Base-Backbone interact. energy: 0.266 local terms energy: -209.587540 where: bonds (distance) C4'-P energy: -47.088 bonds (distance) P-C4' energy: -42.747 flat angles C4'-P-C4' energy: -46.198 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -500.825729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.825729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.825729 (E_RNA) where: Base-Base interactions energy: -299.213 where: short stacking energy: -141.787 Base-Backbone interact. energy: 1.834 local terms energy: -203.445947 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -57.994 flat angles C4'-P-C4' energy: -51.050 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -20.697 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: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -522.321721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.321721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.321721 (E_RNA) where: Base-Base interactions energy: -341.036 where: short stacking energy: -162.320 Base-Backbone interact. energy: -0.166 local terms energy: -181.120556 where: bonds (distance) C4'-P energy: -43.151 bonds (distance) P-C4' energy: -48.963 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -30.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -320.876360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.876360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.876360 (E_RNA) where: Base-Base interactions energy: -172.596 where: short stacking energy: -110.941 Base-Backbone interact. energy: -0.121 local terms energy: -148.158775 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -5.833 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: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1006.555370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.555370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.555370 (E_RNA) where: Base-Base interactions energy: -719.766 where: short stacking energy: -299.348 Base-Backbone interact. energy: -1.672 local terms energy: -285.117200 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -58.295 flat angles C4'-P-C4' energy: -61.322 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -83.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -950.364549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.364549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.364549 (E_RNA) where: Base-Base interactions energy: -660.337 where: short stacking energy: -300.607 Base-Backbone interact. energy: -1.537 local terms energy: -288.490759 where: bonds (distance) C4'-P energy: -51.960 bonds (distance) P-C4' energy: -54.133 flat angles C4'-P-C4' energy: -61.730 flat angles P-C4'-P energy: -39.307 tors. eta vs tors. theta energy: -81.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -901.050637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.050637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.050637 (E_RNA) where: Base-Base interactions energy: -610.484 where: short stacking energy: -263.444 Base-Backbone interact. energy: -0.739 local terms energy: -289.827315 where: bonds (distance) C4'-P energy: -57.031 bonds (distance) P-C4' energy: -55.114 flat angles C4'-P-C4' energy: -59.222 flat angles P-C4'-P energy: -41.015 tors. eta vs tors. theta energy: -77.446 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: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -852.231361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.231361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.231361 (E_RNA) where: Base-Base interactions energy: -579.239 where: short stacking energy: -243.785 Base-Backbone interact. energy: -0.091 local terms energy: -272.901696 where: bonds (distance) C4'-P energy: -56.924 bonds (distance) P-C4' energy: -49.158 flat angles C4'-P-C4' energy: -56.182 flat angles P-C4'-P energy: -39.047 tors. eta vs tors. theta energy: -71.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -840.588113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.588113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.588113 (E_RNA) where: Base-Base interactions energy: -591.723 where: short stacking energy: -257.491 Base-Backbone interact. energy: -1.469 local terms energy: -247.396414 where: bonds (distance) C4'-P energy: -45.879 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -60.702 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -68.719 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: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -806.944768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.944768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.944768 (E_RNA) where: Base-Base interactions energy: -580.070 where: short stacking energy: -251.247 Base-Backbone interact. energy: 1.953 local terms energy: -228.828208 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -60.791 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -61.702 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: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -649.366697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.366697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.366697 (E_RNA) where: Base-Base interactions energy: -440.532 where: short stacking energy: -194.941 Base-Backbone interact. energy: 0.919 local terms energy: -209.753725 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -49.048 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -538.584153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.584153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.584153 (E_RNA) where: Base-Base interactions energy: -352.771 where: short stacking energy: -170.445 Base-Backbone interact. energy: 4.041 local terms energy: -189.854256 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -523.247767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.247767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.247767 (E_RNA) where: Base-Base interactions energy: -334.132 where: short stacking energy: -141.220 Base-Backbone interact. energy: -0.977 local terms energy: -188.138946 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -46.250 flat angles P-C4'-P energy: -19.785 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: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -318.164937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.164937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.164937 (E_RNA) where: Base-Base interactions energy: -153.834 where: short stacking energy: -82.799 Base-Backbone interact. energy: -1.168 local terms energy: -163.162776 where: bonds (distance) C4'-P energy: -52.105 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -24.819 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: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -997.777383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.777383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.777383 (E_RNA) where: Base-Base interactions energy: -713.666 where: short stacking energy: -298.851 Base-Backbone interact. energy: -0.882 local terms energy: -283.229646 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -48.549 flat angles C4'-P-C4' energy: -63.052 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -85.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -944.292875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.292875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.292875 (E_RNA) where: Base-Base interactions energy: -660.097 where: short stacking energy: -289.794 Base-Backbone interact. energy: -0.638 local terms energy: -283.557135 where: bonds (distance) C4'-P energy: -52.461 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -64.686 flat angles P-C4'-P energy: -45.143 tors. eta vs tors. theta energy: -76.691 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: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -888.239357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.239357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.239357 (E_RNA) where: Base-Base interactions energy: -615.509 where: short stacking energy: -272.737 Base-Backbone interact. energy: -1.757 local terms energy: -270.973090 where: bonds (distance) C4'-P energy: -41.974 bonds (distance) P-C4' energy: -57.043 flat angles C4'-P-C4' energy: -63.783 flat angles P-C4'-P energy: -36.613 tors. eta vs tors. theta energy: -71.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -839.968074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.968074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.968074 (E_RNA) where: Base-Base interactions energy: -588.223 where: short stacking energy: -238.280 Base-Backbone interact. energy: -2.084 local terms energy: -249.660863 where: bonds (distance) C4'-P energy: -56.587 bonds (distance) P-C4' energy: -47.978 flat angles C4'-P-C4' energy: -55.541 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -53.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -846.936759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.936759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.936759 (E_RNA) where: Base-Base interactions energy: -593.722 where: short stacking energy: -252.194 Base-Backbone interact. energy: -0.881 local terms energy: -252.333007 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -55.973 flat angles C4'-P-C4' energy: -53.077 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -69.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -821.405633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.405633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.405633 (E_RNA) where: Base-Base interactions energy: -589.265 where: short stacking energy: -259.126 Base-Backbone interact. energy: 4.814 local terms energy: -236.954505 where: bonds (distance) C4'-P energy: -40.165 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -58.236 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -62.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -660.073396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.073396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.073396 (E_RNA) where: Base-Base interactions energy: -447.942 where: short stacking energy: -206.201 Base-Backbone interact. energy: -0.063 local terms energy: -212.068109 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -50.219 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -552.939506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.939506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.939506 (E_RNA) where: Base-Base interactions energy: -351.864 where: short stacking energy: -165.250 Base-Backbone interact. energy: -1.510 local terms energy: -199.565408 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -51.743 flat angles C4'-P-C4' energy: -37.983 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -30.038 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: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -549.175374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.175374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.175374 (E_RNA) where: Base-Base interactions energy: -363.891 where: short stacking energy: -170.203 Base-Backbone interact. energy: -2.511 local terms energy: -182.773199 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -45.281 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -28.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -313.223507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.223507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.223507 (E_RNA) where: Base-Base interactions energy: -161.463 where: short stacking energy: -89.490 Base-Backbone interact. energy: -0.427 local terms energy: -151.333634 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -1.005 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: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1014.136080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.136080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.136080 (E_RNA) where: Base-Base interactions energy: -724.453 where: short stacking energy: -303.694 Base-Backbone interact. energy: -0.668 local terms energy: -289.014725 where: bonds (distance) C4'-P energy: -57.243 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -58.825 flat angles P-C4'-P energy: -42.935 tors. eta vs tors. theta energy: -83.178 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: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -944.928020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.928020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.928020 (E_RNA) where: Base-Base interactions energy: -633.705 where: short stacking energy: -293.547 Base-Backbone interact. energy: -0.890 local terms energy: -310.332763 where: bonds (distance) C4'-P energy: -51.387 bonds (distance) P-C4' energy: -62.096 flat angles C4'-P-C4' energy: -64.904 flat angles P-C4'-P energy: -47.574 tors. eta vs tors. theta energy: -84.372 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: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -890.903284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.903284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.903284 (E_RNA) where: Base-Base interactions energy: -613.423 where: short stacking energy: -251.403 Base-Backbone interact. energy: -2.647 local terms energy: -274.832969 where: bonds (distance) C4'-P energy: -51.997 bonds (distance) P-C4' energy: -47.460 flat angles C4'-P-C4' energy: -57.488 flat angles P-C4'-P energy: -45.751 tors. eta vs tors. theta energy: -72.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -828.550312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.550312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.550312 (E_RNA) where: Base-Base interactions energy: -576.028 where: short stacking energy: -228.384 Base-Backbone interact. energy: 1.180 local terms energy: -253.701858 where: bonds (distance) C4'-P energy: -50.740 bonds (distance) P-C4' energy: -48.183 flat angles C4'-P-C4' energy: -60.247 flat angles P-C4'-P energy: -35.338 tors. eta vs tors. theta energy: -59.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -840.079607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.079607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.079607 (E_RNA) where: Base-Base interactions energy: -584.068 where: short stacking energy: -230.518 Base-Backbone interact. energy: -2.425 local terms energy: -253.586827 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -47.959 flat angles C4'-P-C4' energy: -60.591 flat angles P-C4'-P energy: -37.295 tors. eta vs tors. theta energy: -65.970 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: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -824.555298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.555298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.555298 (E_RNA) where: Base-Base interactions energy: -548.638 where: short stacking energy: -244.614 Base-Backbone interact. energy: -1.090 local terms energy: -274.827231 where: bonds (distance) C4'-P energy: -48.726 bonds (distance) P-C4' energy: -53.020 flat angles C4'-P-C4' energy: -59.336 flat angles P-C4'-P energy: -41.211 tors. eta vs tors. theta energy: -72.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -727.114348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.114348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.114348 (E_RNA) where: Base-Base interactions energy: -493.839 where: short stacking energy: -212.897 Base-Backbone interact. energy: -0.251 local terms energy: -233.024471 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -55.554 flat angles C4'-P-C4' energy: -52.734 flat angles P-C4'-P energy: -31.842 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -562.519642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.519642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.519642 (E_RNA) where: Base-Base interactions energy: -348.721 where: short stacking energy: -157.353 Base-Backbone interact. energy: 0.197 local terms energy: -213.995778 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -60.653 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -41.104 tors. eta vs tors. theta energy: -25.165 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: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -585.041082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.041082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.041082 (E_RNA) where: Base-Base interactions energy: -396.500 where: short stacking energy: -175.501 Base-Backbone interact. energy: 0.467 local terms energy: -189.007886 where: bonds (distance) C4'-P energy: -34.352 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -35.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -335.308881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.308881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.308881 (E_RNA) where: Base-Base interactions energy: -176.155 where: short stacking energy: -85.839 Base-Backbone interact. energy: 0.071 local terms energy: -159.224111 where: bonds (distance) C4'-P energy: -49.137 bonds (distance) P-C4' energy: -53.050 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -1.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1012.531288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.531288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.531288 (E_RNA) where: Base-Base interactions energy: -728.576 where: short stacking energy: -301.262 Base-Backbone interact. energy: -0.097 local terms energy: -283.858261 where: bonds (distance) C4'-P energy: -51.482 bonds (distance) P-C4' energy: -58.706 flat angles C4'-P-C4' energy: -62.040 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -81.545 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: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -932.540886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.540886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.540886 (E_RNA) where: Base-Base interactions energy: -630.015 where: short stacking energy: -276.230 Base-Backbone interact. energy: 0.111 local terms energy: -302.636395 where: bonds (distance) C4'-P energy: -56.493 bonds (distance) P-C4' energy: -58.686 flat angles C4'-P-C4' energy: -61.345 flat angles P-C4'-P energy: -48.959 tors. eta vs tors. theta energy: -77.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -886.075245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.075245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.075245 (E_RNA) where: Base-Base interactions energy: -618.195 where: short stacking energy: -253.424 Base-Backbone interact. energy: -2.646 local terms energy: -265.234022 where: bonds (distance) C4'-P energy: -36.711 bonds (distance) P-C4' energy: -50.731 flat angles C4'-P-C4' energy: -58.382 flat angles P-C4'-P energy: -43.418 tors. eta vs tors. theta energy: -75.992 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: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -837.729649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.729649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.729649 (E_RNA) where: Base-Base interactions energy: -570.815 where: short stacking energy: -248.208 Base-Backbone interact. energy: 1.009 local terms energy: -267.924520 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -52.042 flat angles C4'-P-C4' energy: -63.312 flat angles P-C4'-P energy: -41.160 tors. eta vs tors. theta energy: -64.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -823.926589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.926589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.926589 (E_RNA) where: Base-Base interactions energy: -556.437 where: short stacking energy: -231.193 Base-Backbone interact. energy: -0.527 local terms energy: -266.963489 where: bonds (distance) C4'-P energy: -53.648 bonds (distance) P-C4' energy: -50.453 flat angles C4'-P-C4' energy: -56.500 flat angles P-C4'-P energy: -38.092 tors. eta vs tors. theta energy: -68.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -803.966436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.966436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.966436 (E_RNA) where: Base-Base interactions energy: -545.198 where: short stacking energy: -246.906 Base-Backbone interact. energy: 0.180 local terms energy: -258.948187 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -49.435 flat angles C4'-P-C4' energy: -55.820 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -73.089 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: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -679.580095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.580095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.580095 (E_RNA) where: Base-Base interactions energy: -459.028 where: short stacking energy: -204.093 Base-Backbone interact. energy: 0.005 local terms energy: -220.557567 where: bonds (distance) C4'-P energy: -50.363 bonds (distance) P-C4' energy: -48.936 flat angles C4'-P-C4' energy: -54.174 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -551.455842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.455842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.455842 (E_RNA) where: Base-Base interactions energy: -344.674 where: short stacking energy: -149.291 Base-Backbone interact. energy: -1.350 local terms energy: -205.432125 where: bonds (distance) C4'-P energy: -47.559 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -44.964 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -36.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -551.674774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.674774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.674774 (E_RNA) where: Base-Base interactions energy: -354.646 where: short stacking energy: -165.178 Base-Backbone interact. energy: 1.308 local terms energy: -198.336111 where: bonds (distance) C4'-P energy: -48.632 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -46.191 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -33.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -317.929076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.929076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.929076 (E_RNA) where: Base-Base interactions energy: -160.289 where: short stacking energy: -104.177 Base-Backbone interact. energy: -0.167 local terms energy: -157.473040 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -10.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1013.362954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.362954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.362954 (E_RNA) where: Base-Base interactions energy: -732.587 where: short stacking energy: -301.537 Base-Backbone interact. energy: -1.578 local terms energy: -279.198118 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -60.677 flat angles P-C4'-P energy: -43.677 tors. eta vs tors. theta energy: -85.195 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: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -936.181167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.181167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.181167 (E_RNA) where: Base-Base interactions energy: -641.480 where: short stacking energy: -281.771 Base-Backbone interact. energy: -1.102 local terms energy: -293.599624 where: bonds (distance) C4'-P energy: -48.936 bonds (distance) P-C4' energy: -54.390 flat angles C4'-P-C4' energy: -60.795 flat angles P-C4'-P energy: -45.459 tors. eta vs tors. theta energy: -84.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -856.806474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.806474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.806474 (E_RNA) where: Base-Base interactions energy: -594.463 where: short stacking energy: -239.381 Base-Backbone interact. energy: -0.969 local terms energy: -261.374872 where: bonds (distance) C4'-P energy: -55.477 bonds (distance) P-C4' energy: -55.025 flat angles C4'-P-C4' energy: -54.469 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -60.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -869.979498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.979498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.979498 (E_RNA) where: Base-Base interactions energy: -606.994 where: short stacking energy: -245.043 Base-Backbone interact. energy: -3.892 local terms energy: -259.093515 where: bonds (distance) C4'-P energy: -43.648 bonds (distance) P-C4' energy: -51.387 flat angles C4'-P-C4' energy: -53.936 flat angles P-C4'-P energy: -41.621 tors. eta vs tors. theta energy: -68.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -825.807739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.807739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.807739 (E_RNA) where: Base-Base interactions energy: -575.499 where: short stacking energy: -237.969 Base-Backbone interact. energy: 2.781 local terms energy: -253.089931 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -53.102 flat angles C4'-P-C4' energy: -52.739 flat angles P-C4'-P energy: -35.998 tors. eta vs tors. theta energy: -69.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -819.366247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.366247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.366247 (E_RNA) where: Base-Base interactions energy: -551.159 where: short stacking energy: -247.723 Base-Backbone interact. energy: -0.090 local terms energy: -268.117210 where: bonds (distance) C4'-P energy: -46.596 bonds (distance) P-C4' energy: -47.687 flat angles C4'-P-C4' energy: -57.054 flat angles P-C4'-P energy: -44.934 tors. eta vs tors. theta energy: -71.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -651.113336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.113336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.113336 (E_RNA) where: Base-Base interactions energy: -419.421 where: short stacking energy: -189.148 Base-Backbone interact. energy: -0.982 local terms energy: -230.709644 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -47.970 flat angles C4'-P-C4' energy: -57.698 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -522.968169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.968169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.968169 (E_RNA) where: Base-Base interactions energy: -333.157 where: short stacking energy: -148.490 Base-Backbone interact. energy: -0.082 local terms energy: -189.729436 where: bonds (distance) C4'-P energy: -48.143 bonds (distance) P-C4' energy: -46.195 flat angles C4'-P-C4' energy: -44.293 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -23.491 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: 9, replica: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -482.824656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.824656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.824656 (E_RNA) where: Base-Base interactions energy: -289.928 where: short stacking energy: -133.902 Base-Backbone interact. energy: -1.212 local terms energy: -191.684980 where: bonds (distance) C4'-P energy: -47.350 bonds (distance) P-C4' energy: -39.240 flat angles C4'-P-C4' energy: -48.467 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -26.063 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: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -336.917666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.917666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.917666 (E_RNA) where: Base-Base interactions energy: -164.416 where: short stacking energy: -94.647 Base-Backbone interact. energy: 0.667 local terms energy: -173.168657 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -49.358 flat angles C4'-P-C4' energy: -41.806 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -5.511 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: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1016.916528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.916528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.916528 (E_RNA) where: Base-Base interactions energy: -718.333 where: short stacking energy: -294.741 Base-Backbone interact. energy: -0.815 local terms energy: -297.768419 where: bonds (distance) C4'-P energy: -49.627 bonds (distance) P-C4' energy: -60.121 flat angles C4'-P-C4' energy: -60.005 flat angles P-C4'-P energy: -40.182 tors. eta vs tors. theta energy: -87.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -921.922242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.922242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.922242 (E_RNA) where: Base-Base interactions energy: -642.471 where: short stacking energy: -283.891 Base-Backbone interact. energy: 0.308 local terms energy: -279.758615 where: bonds (distance) C4'-P energy: -44.936 bonds (distance) P-C4' energy: -57.663 flat angles C4'-P-C4' energy: -59.701 flat angles P-C4'-P energy: -39.206 tors. eta vs tors. theta energy: -78.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -852.750299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.750299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.750299 (E_RNA) where: Base-Base interactions energy: -604.034 where: short stacking energy: -258.354 Base-Backbone interact. energy: 0.245 local terms energy: -248.961787 where: bonds (distance) C4'-P energy: -53.226 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -50.561 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -64.808 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: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -873.710558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.710558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.710558 (E_RNA) where: Base-Base interactions energy: -614.766 where: short stacking energy: -261.547 Base-Backbone interact. energy: -0.336 local terms energy: -258.608578 where: bonds (distance) C4'-P energy: -50.165 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -56.493 flat angles P-C4'-P energy: -35.188 tors. eta vs tors. theta energy: -76.367 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: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -844.309807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.309807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.309807 (E_RNA) where: Base-Base interactions energy: -586.714 where: short stacking energy: -249.969 Base-Backbone interact. energy: -1.483 local terms energy: -256.112554 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -48.236 flat angles C4'-P-C4' energy: -56.077 flat angles P-C4'-P energy: -40.520 tors. eta vs tors. theta energy: -66.117 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: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -810.705645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.705645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.705645 (E_RNA) where: Base-Base interactions energy: -568.787 where: short stacking energy: -259.577 Base-Backbone interact. energy: -0.642 local terms energy: -241.276652 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -47.103 flat angles P-C4'-P energy: -35.987 tors. eta vs tors. theta energy: -70.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -667.756811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.756811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.756811 (E_RNA) where: Base-Base interactions energy: -444.147 where: short stacking energy: -193.722 Base-Backbone interact. energy: -2.190 local terms energy: -221.420216 where: bonds (distance) C4'-P energy: -51.482 bonds (distance) P-C4' energy: -49.299 flat angles C4'-P-C4' energy: -39.402 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -542.573373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.573373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.573373 (E_RNA) where: Base-Base interactions energy: -351.740 where: short stacking energy: -148.741 Base-Backbone interact. energy: 2.952 local terms energy: -193.785277 where: bonds (distance) C4'-P energy: -50.475 bonds (distance) P-C4' energy: -54.544 flat angles C4'-P-C4' energy: -37.720 flat angles P-C4'-P energy: -28.006 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: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -440.056326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.056326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.056326 (E_RNA) where: Base-Base interactions energy: -272.507 where: short stacking energy: -124.268 Base-Backbone interact. energy: -1.231 local terms energy: -166.319228 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -29.780 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: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -332.499363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.499363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.499363 (E_RNA) where: Base-Base interactions energy: -174.674 where: short stacking energy: -114.858 Base-Backbone interact. energy: -0.741 local terms energy: -157.084255 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -39.000 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -13.845 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: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1019.984175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.984175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.984175 (E_RNA) where: Base-Base interactions energy: -722.421 where: short stacking energy: -295.813 Base-Backbone interact. energy: 0.620 local terms energy: -298.183761 where: bonds (distance) C4'-P energy: -51.649 bonds (distance) P-C4' energy: -57.205 flat angles C4'-P-C4' energy: -60.864 flat angles P-C4'-P energy: -40.428 tors. eta vs tors. theta energy: -88.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -925.213329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.213329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.213329 (E_RNA) where: Base-Base interactions energy: -632.454 where: short stacking energy: -293.781 Base-Backbone interact. energy: -1.935 local terms energy: -290.824353 where: bonds (distance) C4'-P energy: -52.925 bonds (distance) P-C4' energy: -52.901 flat angles C4'-P-C4' energy: -57.618 flat angles P-C4'-P energy: -46.331 tors. eta vs tors. theta energy: -81.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -840.129451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.129451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.129451 (E_RNA) where: Base-Base interactions energy: -573.578 where: short stacking energy: -256.436 Base-Backbone interact. energy: -1.294 local terms energy: -265.257574 where: bonds (distance) C4'-P energy: -53.457 bonds (distance) P-C4' energy: -55.328 flat angles C4'-P-C4' energy: -59.678 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -67.114 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: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -858.985773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.985773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.985773 (E_RNA) where: Base-Base interactions energy: -608.277 where: short stacking energy: -249.553 Base-Backbone interact. energy: -1.503 local terms energy: -249.205671 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -44.040 flat angles C4'-P-C4' energy: -57.909 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -73.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -848.844432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.844432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.844432 (E_RNA) where: Base-Base interactions energy: -598.961 where: short stacking energy: -252.055 Base-Backbone interact. energy: -0.981 local terms energy: -248.902157 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -55.312 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -75.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -798.526395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.526395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.526395 (E_RNA) where: Base-Base interactions energy: -542.683 where: short stacking energy: -251.735 Base-Backbone interact. energy: -1.447 local terms energy: -254.396392 where: bonds (distance) C4'-P energy: -49.275 bonds (distance) P-C4' energy: -46.954 flat angles C4'-P-C4' energy: -54.448 flat angles P-C4'-P energy: -38.560 tors. eta vs tors. theta energy: -65.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -704.639634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.639634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.639634 (E_RNA) where: Base-Base interactions energy: -494.013 where: short stacking energy: -214.213 Base-Backbone interact. energy: -0.250 local terms energy: -210.376217 where: bonds (distance) C4'-P energy: -50.677 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -46.597 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -517.436437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.436437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.436437 (E_RNA) where: Base-Base interactions energy: -324.045 where: short stacking energy: -142.104 Base-Backbone interact. energy: -0.121 local terms energy: -193.270468 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -48.793 flat angles C4'-P-C4' energy: -47.726 flat angles P-C4'-P energy: -35.462 tors. eta vs tors. theta energy: -22.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -408.450689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.450689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.450689 (E_RNA) where: Base-Base interactions energy: -250.041 where: short stacking energy: -127.434 Base-Backbone interact. energy: 4.238 local terms energy: -162.647426 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -36.543 flat angles C4'-P-C4' energy: -45.057 flat angles P-C4'-P energy: -40.829 tors. eta vs tors. theta energy: -7.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -331.845375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.845375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.845375 (E_RNA) where: Base-Base interactions energy: -188.620 where: short stacking energy: -118.035 Base-Backbone interact. energy: 1.986 local terms energy: -145.211390 where: bonds (distance) C4'-P energy: -38.911 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -10.053 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: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1014.981858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.981858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.981858 (E_RNA) where: Base-Base interactions energy: -721.954 where: short stacking energy: -301.297 Base-Backbone interact. energy: -1.326 local terms energy: -291.702338 where: bonds (distance) C4'-P energy: -50.316 bonds (distance) P-C4' energy: -50.599 flat angles C4'-P-C4' energy: -65.024 flat angles P-C4'-P energy: -39.563 tors. eta vs tors. theta energy: -86.201 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: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -928.787022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.787022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.787022 (E_RNA) where: Base-Base interactions energy: -646.219 where: short stacking energy: -292.640 Base-Backbone interact. energy: -0.369 local terms energy: -282.199946 where: bonds (distance) C4'-P energy: -56.800 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -61.005 flat angles P-C4'-P energy: -38.369 tors. eta vs tors. theta energy: -80.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -864.133873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.133873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.133873 (E_RNA) where: Base-Base interactions energy: -599.712 where: short stacking energy: -261.376 Base-Backbone interact. energy: 1.863 local terms energy: -266.285507 where: bonds (distance) C4'-P energy: -51.008 bonds (distance) P-C4' energy: -51.114 flat angles C4'-P-C4' energy: -53.910 flat angles P-C4'-P energy: -38.246 tors. eta vs tors. theta energy: -72.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -884.440207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.440207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.440207 (E_RNA) where: Base-Base interactions energy: -611.882 where: short stacking energy: -261.426 Base-Backbone interact. energy: -2.531 local terms energy: -270.027115 where: bonds (distance) C4'-P energy: -49.688 bonds (distance) P-C4' energy: -47.728 flat angles C4'-P-C4' energy: -57.624 flat angles P-C4'-P energy: -39.827 tors. eta vs tors. theta energy: -75.159 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: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -830.164172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.164172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.164172 (E_RNA) where: Base-Base interactions energy: -575.143 where: short stacking energy: -223.126 Base-Backbone interact. energy: -0.869 local terms energy: -254.151319 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -51.374 flat angles C4'-P-C4' energy: -57.890 flat angles P-C4'-P energy: -38.722 tors. eta vs tors. theta energy: -66.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -832.322903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.322903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.322903 (E_RNA) where: Base-Base interactions energy: -562.946 where: short stacking energy: -252.278 Base-Backbone interact. energy: 0.899 local terms energy: -270.274966 where: bonds (distance) C4'-P energy: -49.225 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -61.171 flat angles P-C4'-P energy: -35.310 tors. eta vs tors. theta energy: -77.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -742.048162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.048162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.048162 (E_RNA) where: Base-Base interactions energy: -516.705 where: short stacking energy: -218.594 Base-Backbone interact. energy: -0.730 local terms energy: -224.613458 where: bonds (distance) C4'-P energy: -44.936 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -45.352 flat angles P-C4'-P energy: -35.475 tors. eta vs tors. theta energy: -56.024 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: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -544.172182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.172182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.172182 (E_RNA) where: Base-Base interactions energy: -341.452 where: short stacking energy: -156.066 Base-Backbone interact. energy: -0.607 local terms energy: -202.113877 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -53.305 flat angles C4'-P-C4' energy: -47.266 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -36.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -519.775809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.775809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.775809 (E_RNA) where: Base-Base interactions energy: -330.857 where: short stacking energy: -145.019 Base-Backbone interact. energy: -0.989 local terms energy: -187.930181 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -24.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -324.639012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.639012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.639012 (E_RNA) where: Base-Base interactions energy: -166.772 where: short stacking energy: -76.221 Base-Backbone interact. energy: -0.911 local terms energy: -156.955268 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -51.920 flat angles C4'-P-C4' energy: -44.626 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -1.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1012.670192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.670192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.670192 (E_RNA) where: Base-Base interactions energy: -713.110 where: short stacking energy: -293.896 Base-Backbone interact. energy: -0.364 local terms energy: -299.196931 where: bonds (distance) C4'-P energy: -51.995 bonds (distance) P-C4' energy: -58.134 flat angles C4'-P-C4' energy: -61.352 flat angles P-C4'-P energy: -41.019 tors. eta vs tors. theta energy: -86.697 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: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -932.009671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.009671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.009671 (E_RNA) where: Base-Base interactions energy: -641.683 where: short stacking energy: -282.036 Base-Backbone interact. energy: 0.796 local terms energy: -291.122558 where: bonds (distance) C4'-P energy: -52.590 bonds (distance) P-C4' energy: -52.399 flat angles C4'-P-C4' energy: -65.524 flat angles P-C4'-P energy: -38.167 tors. eta vs tors. theta energy: -82.442 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: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -889.120281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.120281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.120281 (E_RNA) where: Base-Base interactions energy: -629.670 where: short stacking energy: -285.083 Base-Backbone interact. energy: -0.318 local terms energy: -259.132111 where: bonds (distance) C4'-P energy: -49.092 bonds (distance) P-C4' energy: -45.541 flat angles C4'-P-C4' energy: -45.446 flat angles P-C4'-P energy: -40.142 tors. eta vs tors. theta energy: -78.912 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: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -842.060050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.060050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.060050 (E_RNA) where: Base-Base interactions energy: -593.933 where: short stacking energy: -249.384 Base-Backbone interact. energy: -1.448 local terms energy: -246.678150 where: bonds (distance) C4'-P energy: -43.528 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -59.522 flat angles P-C4'-P energy: -39.532 tors. eta vs tors. theta energy: -62.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -849.325133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.325133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.325133 (E_RNA) where: Base-Base interactions energy: -557.009 where: short stacking energy: -262.139 Base-Backbone interact. energy: -0.007 local terms energy: -292.308869 where: bonds (distance) C4'-P energy: -51.911 bonds (distance) P-C4' energy: -60.015 flat angles C4'-P-C4' energy: -69.239 flat angles P-C4'-P energy: -37.528 tors. eta vs tors. theta energy: -73.616 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: 352 Temperature: 1.150000 Total energy: -818.576496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.576496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.576496 (E_RNA) where: Base-Base interactions energy: -577.933 where: short stacking energy: -226.920 Base-Backbone interact. energy: -0.842 local terms energy: -239.801800 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -54.193 flat angles P-C4'-P energy: -33.685 tors. eta vs tors. theta energy: -65.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -746.836123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.836123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.836123 (E_RNA) where: Base-Base interactions energy: -510.479 where: short stacking energy: -224.984 Base-Backbone interact. energy: -1.702 local terms energy: -234.655386 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -55.481 flat angles C4'-P-C4' energy: -51.885 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -55.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -534.675866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.675866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.675866 (E_RNA) where: Base-Base interactions energy: -344.365 where: short stacking energy: -152.398 Base-Backbone interact. energy: -0.804 local terms energy: -189.506813 where: bonds (distance) C4'-P energy: -48.701 bonds (distance) P-C4' energy: -50.012 flat angles C4'-P-C4' energy: -38.691 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -32.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -505.749606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.749606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.749606 (E_RNA) where: Base-Base interactions energy: -319.898 where: short stacking energy: -133.481 Base-Backbone interact. energy: -0.773 local terms energy: -185.078597 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -45.062 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -31.078 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: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -319.319617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.319617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.319617 (E_RNA) where: Base-Base interactions energy: -167.401 where: short stacking energy: -93.566 Base-Backbone interact. energy: -0.341 local terms energy: -151.577579 where: bonds (distance) C4'-P energy: -38.944 bonds (distance) P-C4' energy: -46.430 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -2.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1013.568938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.568938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.568938 (E_RNA) where: Base-Base interactions energy: -722.514 where: short stacking energy: -298.513 Base-Backbone interact. energy: -1.504 local terms energy: -289.550297 where: bonds (distance) C4'-P energy: -46.439 bonds (distance) P-C4' energy: -50.600 flat angles C4'-P-C4' energy: -63.173 flat angles P-C4'-P energy: -41.936 tors. eta vs tors. theta energy: -87.401 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: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -927.509094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.509094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.509094 (E_RNA) where: Base-Base interactions energy: -643.201 where: short stacking energy: -286.467 Base-Backbone interact. energy: -1.721 local terms energy: -282.587411 where: bonds (distance) C4'-P energy: -54.716 bonds (distance) P-C4' energy: -47.274 flat angles C4'-P-C4' energy: -55.880 flat angles P-C4'-P energy: -44.793 tors. eta vs tors. theta energy: -79.924 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: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -895.320361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.320361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.320361 (E_RNA) where: Base-Base interactions energy: -611.572 where: short stacking energy: -256.911 Base-Backbone interact. energy: 1.103 local terms energy: -284.851891 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -57.774 flat angles C4'-P-C4' energy: -62.175 flat angles P-C4'-P energy: -40.111 tors. eta vs tors. theta energy: -78.808 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: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -843.929954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.929954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.929954 (E_RNA) where: Base-Base interactions energy: -595.148 where: short stacking energy: -247.601 Base-Backbone interact. energy: 0.345 local terms energy: -249.127609 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -62.578 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -62.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -824.659428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.659428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.659428 (E_RNA) where: Base-Base interactions energy: -537.585 where: short stacking energy: -236.387 Base-Backbone interact. energy: -0.304 local terms energy: -286.770272 where: bonds (distance) C4'-P energy: -50.084 bonds (distance) P-C4' energy: -57.873 flat angles C4'-P-C4' energy: -57.949 flat angles P-C4'-P energy: -47.156 tors. eta vs tors. theta energy: -73.708 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: 353 Temperature: 1.150000 Total energy: -820.009276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.009276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.009276 (E_RNA) where: Base-Base interactions energy: -590.936 where: short stacking energy: -240.793 Base-Backbone interact. energy: -1.796 local terms energy: -227.277170 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -49.344 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -64.857 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: 7, replica: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -714.398238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.398238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.398238 (E_RNA) where: Base-Base interactions energy: -492.764 where: short stacking energy: -211.697 Base-Backbone interact. energy: 1.236 local terms energy: -222.869986 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -55.726 flat angles C4'-P-C4' energy: -46.858 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -46.862 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: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -558.262438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.262438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.262438 (E_RNA) where: Base-Base interactions energy: -370.104 where: short stacking energy: -176.171 Base-Backbone interact. energy: -3.831 local terms energy: -184.327049 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -46.064 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -522.048361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.048361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.048361 (E_RNA) where: Base-Base interactions energy: -324.443 where: short stacking energy: -153.521 Base-Backbone interact. energy: 0.352 local terms energy: -197.957132 where: bonds (distance) C4'-P energy: -49.373 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -49.948 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -25.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -330.312993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.312993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.312993 (E_RNA) where: Base-Base interactions energy: -181.789 where: short stacking energy: -98.343 Base-Backbone interact. energy: 5.399 local terms energy: -153.923660 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -47.218 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: 0.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1024.783020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.783020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.783020 (E_RNA) where: Base-Base interactions energy: -717.178 where: short stacking energy: -298.135 Base-Backbone interact. energy: -0.574 local terms energy: -307.030759 where: bonds (distance) C4'-P energy: -53.553 bonds (distance) P-C4' energy: -61.423 flat angles C4'-P-C4' energy: -63.448 flat angles P-C4'-P energy: -40.566 tors. eta vs tors. theta energy: -88.040 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: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -916.334408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.334408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.334408 (E_RNA) where: Base-Base interactions energy: -632.096 where: short stacking energy: -272.465 Base-Backbone interact. energy: -0.718 local terms energy: -283.520742 where: bonds (distance) C4'-P energy: -52.068 bonds (distance) P-C4' energy: -59.009 flat angles C4'-P-C4' energy: -61.152 flat angles P-C4'-P energy: -36.069 tors. eta vs tors. theta energy: -75.222 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: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -890.859346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.859346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.859346 (E_RNA) where: Base-Base interactions energy: -614.834 where: short stacking energy: -258.374 Base-Backbone interact. energy: -1.079 local terms energy: -274.946381 where: bonds (distance) C4'-P energy: -46.185 bonds (distance) P-C4' energy: -51.252 flat angles C4'-P-C4' energy: -57.593 flat angles P-C4'-P energy: -40.542 tors. eta vs tors. theta energy: -79.374 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: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -826.066827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.066827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.066827 (E_RNA) where: Base-Base interactions energy: -595.882 where: short stacking energy: -243.240 Base-Backbone interact. energy: 0.995 local terms energy: -231.179850 where: bonds (distance) C4'-P energy: -43.979 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -50.961 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -63.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -849.071722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.071722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.071722 (E_RNA) where: Base-Base interactions energy: -608.436 where: short stacking energy: -246.608 Base-Backbone interact. energy: -1.477 local terms energy: -239.158834 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -50.293 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -70.135 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: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -834.698234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.698234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.698234 (E_RNA) where: Base-Base interactions energy: -585.028 where: short stacking energy: -260.807 Base-Backbone interact. energy: -0.392 local terms energy: -249.277971 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -51.962 flat angles C4'-P-C4' energy: -60.770 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -71.011 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: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -736.379158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.379158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.379158 (E_RNA) where: Base-Base interactions energy: -500.479 where: short stacking energy: -218.733 Base-Backbone interact. energy: -1.153 local terms energy: -234.746908 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -59.391 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -56.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -594.359719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.359719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.359719 (E_RNA) where: Base-Base interactions energy: -382.924 where: short stacking energy: -182.706 Base-Backbone interact. energy: 0.130 local terms energy: -211.565841 where: bonds (distance) C4'-P energy: -48.583 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -41.503 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -528.504542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.504542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.504542 (E_RNA) where: Base-Base interactions energy: -346.807 where: short stacking energy: -164.599 Base-Backbone interact. energy: 0.007 local terms energy: -181.704789 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -50.382 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -28.981 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: 354 Temperature: 1.350000 Total energy: -333.502987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.502987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.502987 (E_RNA) where: Base-Base interactions energy: -165.046 where: short stacking energy: -92.443 Base-Backbone interact. energy: 0.652 local terms energy: -169.108942 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -52.223 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -2.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1004.808237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.808237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.808237 (E_RNA) where: Base-Base interactions energy: -712.556 where: short stacking energy: -285.237 Base-Backbone interact. energy: -2.406 local terms energy: -289.846097 where: bonds (distance) C4'-P energy: -50.219 bonds (distance) P-C4' energy: -49.596 flat angles C4'-P-C4' energy: -63.141 flat angles P-C4'-P energy: -42.100 tors. eta vs tors. theta energy: -84.791 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: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -926.341258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.341258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.341258 (E_RNA) where: Base-Base interactions energy: -633.199 where: short stacking energy: -301.912 Base-Backbone interact. energy: -0.035 local terms energy: -293.107305 where: bonds (distance) C4'-P energy: -53.300 bonds (distance) P-C4' energy: -53.693 flat angles C4'-P-C4' energy: -57.005 flat angles P-C4'-P energy: -41.912 tors. eta vs tors. theta energy: -87.198 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: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -906.405680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.405680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.405680 (E_RNA) where: Base-Base interactions energy: -626.043 where: short stacking energy: -264.725 Base-Backbone interact. energy: -1.828 local terms energy: -278.535356 where: bonds (distance) C4'-P energy: -54.823 bonds (distance) P-C4' energy: -51.410 flat angles C4'-P-C4' energy: -59.558 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -79.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -860.646279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.646279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.646279 (E_RNA) where: Base-Base interactions energy: -615.943 where: short stacking energy: -244.360 Base-Backbone interact. energy: -2.612 local terms energy: -242.090488 where: bonds (distance) C4'-P energy: -46.974 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -66.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -801.051642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.051642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.051642 (E_RNA) where: Base-Base interactions energy: -564.337 where: short stacking energy: -240.586 Base-Backbone interact. energy: 4.538 local terms energy: -241.252364 where: bonds (distance) C4'-P energy: -35.027 bonds (distance) P-C4' energy: -51.097 flat angles C4'-P-C4' energy: -60.645 flat angles P-C4'-P energy: -35.627 tors. eta vs tors. theta energy: -58.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -816.321474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.321474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.321474 (E_RNA) where: Base-Base interactions energy: -572.026 where: short stacking energy: -235.458 Base-Backbone interact. energy: 2.499 local terms energy: -246.794119 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -55.141 flat angles P-C4'-P energy: -38.143 tors. eta vs tors. theta energy: -65.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -737.545696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.545696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.545696 (E_RNA) where: Base-Base interactions energy: -503.487 where: short stacking energy: -217.454 Base-Backbone interact. energy: -1.204 local terms energy: -232.854206 where: bonds (distance) C4'-P energy: -55.603 bonds (distance) P-C4' energy: -39.250 flat angles C4'-P-C4' energy: -48.543 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -58.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -469.596109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.596109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.596109 (E_RNA) where: Base-Base interactions energy: -293.508 where: short stacking energy: -149.355 Base-Backbone interact. energy: -1.562 local terms energy: -174.526043 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -49.190 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -498.089867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.089867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.089867 (E_RNA) where: Base-Base interactions energy: -322.703 where: short stacking energy: -152.049 Base-Backbone interact. energy: -0.225 local terms energy: -175.162473 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -37.098 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -25.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -327.600299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.600299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.600299 (E_RNA) where: Base-Base interactions energy: -167.721 where: short stacking energy: -89.422 Base-Backbone interact. energy: 2.019 local terms energy: -161.898878 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -5.677 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: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1021.603160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.603160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.603160 (E_RNA) where: Base-Base interactions energy: -722.945 where: short stacking energy: -299.475 Base-Backbone interact. energy: 0.298 local terms energy: -298.955625 where: bonds (distance) C4'-P energy: -56.501 bonds (distance) P-C4' energy: -59.631 flat angles C4'-P-C4' energy: -59.157 flat angles P-C4'-P energy: -39.955 tors. eta vs tors. theta energy: -83.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -928.332997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.332997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.332997 (E_RNA) where: Base-Base interactions energy: -637.858 where: short stacking energy: -287.650 Base-Backbone interact. energy: -0.494 local terms energy: -289.981079 where: bonds (distance) C4'-P energy: -48.007 bonds (distance) P-C4' energy: -56.478 flat angles C4'-P-C4' energy: -55.263 flat angles P-C4'-P energy: -41.785 tors. eta vs tors. theta energy: -88.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -900.615030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.615030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.615030 (E_RNA) where: Base-Base interactions energy: -633.009 where: short stacking energy: -256.100 Base-Backbone interact. energy: 0.304 local terms energy: -267.910578 where: bonds (distance) C4'-P energy: -50.980 bonds (distance) P-C4' energy: -50.434 flat angles C4'-P-C4' energy: -60.024 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -74.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -891.948023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.948023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.948023 (E_RNA) where: Base-Base interactions energy: -603.818 where: short stacking energy: -274.441 Base-Backbone interact. energy: -1.591 local terms energy: -286.538828 where: bonds (distance) C4'-P energy: -51.169 bonds (distance) P-C4' energy: -47.440 flat angles C4'-P-C4' energy: -63.571 flat angles P-C4'-P energy: -42.466 tors. eta vs tors. theta energy: -81.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -850.102573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.102573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.102573 (E_RNA) where: Base-Base interactions energy: -585.785 where: short stacking energy: -254.974 Base-Backbone interact. energy: -0.200 local terms energy: -264.117362 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -61.161 flat angles P-C4'-P energy: -41.995 tors. eta vs tors. theta energy: -71.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -766.354173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.354173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.354173 (E_RNA) where: Base-Base interactions energy: -553.112 where: short stacking energy: -228.031 Base-Backbone interact. energy: -2.250 local terms energy: -210.991999 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -42.415 flat angles P-C4'-P energy: -37.490 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -710.085648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.085648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.085648 (E_RNA) where: Base-Base interactions energy: -468.843 where: short stacking energy: -200.762 Base-Backbone interact. energy: -1.839 local terms energy: -239.403581 where: bonds (distance) C4'-P energy: -51.901 bonds (distance) P-C4' energy: -55.013 flat angles C4'-P-C4' energy: -51.565 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -45.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -525.098024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.098024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.098024 (E_RNA) where: Base-Base interactions energy: -346.894 where: short stacking energy: -176.499 Base-Backbone interact. energy: -0.485 local terms energy: -177.719830 where: bonds (distance) C4'-P energy: -35.279 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -46.107 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -30.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -510.862406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.862406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.862406 (E_RNA) where: Base-Base interactions energy: -312.435 where: short stacking energy: -141.703 Base-Backbone interact. energy: 1.170 local terms energy: -199.597286 where: bonds (distance) C4'-P energy: -48.175 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -49.090 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -28.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -330.167783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.167783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.167783 (E_RNA) where: Base-Base interactions energy: -170.738 where: short stacking energy: -77.392 Base-Backbone interact. energy: 0.298 local terms energy: -159.728228 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -49.107 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -28.282 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: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1026.136774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.136774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.136774 (E_RNA) where: Base-Base interactions energy: -724.165 where: short stacking energy: -295.809 Base-Backbone interact. energy: -0.355 local terms energy: -301.617025 where: bonds (distance) C4'-P energy: -58.842 bonds (distance) P-C4' energy: -59.757 flat angles C4'-P-C4' energy: -60.260 flat angles P-C4'-P energy: -41.717 tors. eta vs tors. theta energy: -81.040 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: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -942.639333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.639333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.639333 (E_RNA) where: Base-Base interactions energy: -632.304 where: short stacking energy: -304.626 Base-Backbone interact. energy: -0.009 local terms energy: -310.325902 where: bonds (distance) C4'-P energy: -57.719 bonds (distance) P-C4' energy: -63.087 flat angles C4'-P-C4' energy: -62.901 flat angles P-C4'-P energy: -40.101 tors. eta vs tors. theta energy: -86.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -894.640740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.640740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.640740 (E_RNA) where: Base-Base interactions energy: -634.469 where: short stacking energy: -251.456 Base-Backbone interact. energy: -1.124 local terms energy: -259.048653 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -57.692 flat angles P-C4'-P energy: -37.483 tors. eta vs tors. theta energy: -75.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -849.559282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.559282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.559282 (E_RNA) where: Base-Base interactions energy: -584.511 where: short stacking energy: -268.820 Base-Backbone interact. energy: -1.517 local terms energy: -263.531729 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -57.559 flat angles C4'-P-C4' energy: -48.495 flat angles P-C4'-P energy: -37.433 tors. eta vs tors. theta energy: -76.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -869.410074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.410074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.410074 (E_RNA) where: Base-Base interactions energy: -593.359 where: short stacking energy: -246.512 Base-Backbone interact. energy: -0.421 local terms energy: -275.630311 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -60.818 flat angles C4'-P-C4' energy: -59.523 flat angles P-C4'-P energy: -39.433 tors. eta vs tors. theta energy: -72.583 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: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -767.236841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.236841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.236841 (E_RNA) where: Base-Base interactions energy: -545.066 where: short stacking energy: -221.783 Base-Backbone interact. energy: -0.988 local terms energy: -221.182335 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -41.575 flat angles C4'-P-C4' energy: -51.935 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -60.379 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: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -769.629601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.629601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.629601 (E_RNA) where: Base-Base interactions energy: -523.496 where: short stacking energy: -229.135 Base-Backbone interact. energy: -1.102 local terms energy: -245.031504 where: bonds (distance) C4'-P energy: -51.590 bonds (distance) P-C4' energy: -50.904 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -61.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -502.798274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.798274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.798274 (E_RNA) where: Base-Base interactions energy: -306.868 where: short stacking energy: -154.285 Base-Backbone interact. energy: -1.071 local terms energy: -194.859038 where: bonds (distance) C4'-P energy: -41.450 bonds (distance) P-C4' energy: -53.396 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -31.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -518.085407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.085407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.085407 (E_RNA) where: Base-Base interactions energy: -298.979 where: short stacking energy: -144.776 Base-Backbone interact. energy: -0.478 local terms energy: -218.628542 where: bonds (distance) C4'-P energy: -52.466 bonds (distance) P-C4' energy: -48.855 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -36.599 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -372.820149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.820149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.820149 (E_RNA) where: Base-Base interactions energy: -195.148 where: short stacking energy: -115.049 Base-Backbone interact. energy: 0.421 local terms energy: -178.093307 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -56.810 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -13.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1023.721348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.721348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.721348 (E_RNA) where: Base-Base interactions energy: -730.599 where: short stacking energy: -293.070 Base-Backbone interact. energy: -0.813 local terms energy: -292.309184 where: bonds (distance) C4'-P energy: -56.447 bonds (distance) P-C4' energy: -51.602 flat angles C4'-P-C4' energy: -58.404 flat angles P-C4'-P energy: -43.141 tors. eta vs tors. theta energy: -82.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -922.371324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.371324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.371324 (E_RNA) where: Base-Base interactions energy: -633.053 where: short stacking energy: -282.531 Base-Backbone interact. energy: -0.117 local terms energy: -289.201035 where: bonds (distance) C4'-P energy: -50.797 bonds (distance) P-C4' energy: -53.722 flat angles C4'-P-C4' energy: -58.037 flat angles P-C4'-P energy: -39.830 tors. eta vs tors. theta energy: -86.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -911.179311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.179311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.179311 (E_RNA) where: Base-Base interactions energy: -628.672 where: short stacking energy: -256.860 Base-Backbone interact. energy: -2.357 local terms energy: -280.150518 where: bonds (distance) C4'-P energy: -50.542 bonds (distance) P-C4' energy: -58.305 flat angles C4'-P-C4' energy: -57.285 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -77.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -864.410348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.410348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.410348 (E_RNA) where: Base-Base interactions energy: -602.626 where: short stacking energy: -258.728 Base-Backbone interact. energy: 1.537 local terms energy: -263.320609 where: bonds (distance) C4'-P energy: -43.739 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -63.083 flat angles P-C4'-P energy: -38.383 tors. eta vs tors. theta energy: -72.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -849.395397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.395397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.395397 (E_RNA) where: Base-Base interactions energy: -586.707 where: short stacking energy: -256.019 Base-Backbone interact. energy: 1.263 local terms energy: -263.951252 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -49.415 flat angles C4'-P-C4' energy: -57.509 flat angles P-C4'-P energy: -37.315 tors. eta vs tors. theta energy: -76.054 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: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -740.224484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.224484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.224484 (E_RNA) where: Base-Base interactions energy: -520.312 where: short stacking energy: -205.441 Base-Backbone interact. energy: -2.774 local terms energy: -217.138226 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -54.282 flat angles C4'-P-C4' energy: -50.548 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -44.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -709.277875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.277875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.277875 (E_RNA) where: Base-Base interactions energy: -494.003 where: short stacking energy: -210.347 Base-Backbone interact. energy: 2.866 local terms energy: -218.141396 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -52.116 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -562.130039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.130039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.130039 (E_RNA) where: Base-Base interactions energy: -369.905 where: short stacking energy: -177.018 Base-Backbone interact. energy: -0.441 local terms energy: -191.784847 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -52.225 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -42.506 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: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -456.900433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.900433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.900433 (E_RNA) where: Base-Base interactions energy: -286.172 where: short stacking energy: -121.965 Base-Backbone interact. energy: -0.538 local terms energy: -170.189990 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -48.099 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -16.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -363.685755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.685755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.685755 (E_RNA) where: Base-Base interactions energy: -190.421 where: short stacking energy: -112.128 Base-Backbone interact. energy: -0.149 local terms energy: -173.115544 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -55.583 flat angles C4'-P-C4' energy: -39.984 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -9.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1017.528383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.528383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.528383 (E_RNA) where: Base-Base interactions energy: -727.735 where: short stacking energy: -295.389 Base-Backbone interact. energy: -0.627 local terms energy: -289.165833 where: bonds (distance) C4'-P energy: -59.215 bonds (distance) P-C4' energy: -49.381 flat angles C4'-P-C4' energy: -62.714 flat angles P-C4'-P energy: -37.006 tors. eta vs tors. theta energy: -80.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -935.071680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.071680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.071680 (E_RNA) where: Base-Base interactions energy: -652.214 where: short stacking energy: -255.699 Base-Backbone interact. energy: -0.818 local terms energy: -282.039868 where: bonds (distance) C4'-P energy: -54.657 bonds (distance) P-C4' energy: -53.353 flat angles C4'-P-C4' energy: -63.735 flat angles P-C4'-P energy: -36.468 tors. eta vs tors. theta energy: -73.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -905.383198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.383198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.383198 (E_RNA) where: Base-Base interactions energy: -626.463 where: short stacking energy: -278.658 Base-Backbone interact. energy: -1.849 local terms energy: -277.071116 where: bonds (distance) C4'-P energy: -52.530 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -54.857 flat angles P-C4'-P energy: -40.512 tors. eta vs tors. theta energy: -85.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -866.064657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.064657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.064657 (E_RNA) where: Base-Base interactions energy: -591.296 where: short stacking energy: -261.192 Base-Backbone interact. energy: -1.342 local terms energy: -273.426231 where: bonds (distance) C4'-P energy: -54.420 bonds (distance) P-C4' energy: -50.136 flat angles C4'-P-C4' energy: -62.844 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -72.785 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: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -865.492236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.492236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.492236 (E_RNA) where: Base-Base interactions energy: -599.129 where: short stacking energy: -250.385 Base-Backbone interact. energy: -0.869 local terms energy: -265.495109 where: bonds (distance) C4'-P energy: -49.737 bonds (distance) P-C4' energy: -61.525 flat angles C4'-P-C4' energy: -56.471 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -69.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -771.104887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.104887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.104887 (E_RNA) where: Base-Base interactions energy: -521.082 where: short stacking energy: -225.253 Base-Backbone interact. energy: -1.544 local terms energy: -248.479070 where: bonds (distance) C4'-P energy: -50.301 bonds (distance) P-C4' energy: -40.172 flat angles C4'-P-C4' energy: -55.101 flat angles P-C4'-P energy: -38.743 tors. eta vs tors. theta energy: -64.162 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: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -682.463788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.463788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.463788 (E_RNA) where: Base-Base interactions energy: -470.858 where: short stacking energy: -194.709 Base-Backbone interact. energy: -1.094 local terms energy: -210.511512 where: bonds (distance) C4'-P energy: -51.699 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -37.122 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -600.770618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.770618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.770618 (E_RNA) where: Base-Base interactions energy: -413.783 where: short stacking energy: -184.686 Base-Backbone interact. energy: -1.002 local terms energy: -185.985383 where: bonds (distance) C4'-P energy: -36.067 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -44.364 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -46.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -554.961083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.961083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.961083 (E_RNA) where: Base-Base interactions energy: -344.882 where: short stacking energy: -156.272 Base-Backbone interact. energy: -0.254 local terms energy: -209.825252 where: bonds (distance) C4'-P energy: -46.624 bonds (distance) P-C4' energy: -57.705 flat angles C4'-P-C4' energy: -52.749 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -30.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -340.915778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.915778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.915778 (E_RNA) where: Base-Base interactions energy: -170.672 where: short stacking energy: -93.203 Base-Backbone interact. energy: -0.587 local terms energy: -169.656529 where: bonds (distance) C4'-P energy: -44.915 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -37.818 tors. eta vs tors. theta energy: -0.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1014.408807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.408807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.408807 (E_RNA) where: Base-Base interactions energy: -730.179 where: short stacking energy: -302.056 Base-Backbone interact. energy: -1.464 local terms energy: -282.764946 where: bonds (distance) C4'-P energy: -56.171 bonds (distance) P-C4' energy: -53.948 flat angles C4'-P-C4' energy: -57.058 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -81.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -927.338959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.338959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.338959 (E_RNA) where: Base-Base interactions energy: -645.949 where: short stacking energy: -272.611 Base-Backbone interact. energy: -1.383 local terms energy: -280.006753 where: bonds (distance) C4'-P energy: -50.605 bonds (distance) P-C4' energy: -50.968 flat angles C4'-P-C4' energy: -56.595 flat angles P-C4'-P energy: -43.000 tors. eta vs tors. theta energy: -78.838 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: 360 Temperature: 1.000000 Total energy: -907.546295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.546295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.546295 (E_RNA) where: Base-Base interactions energy: -625.649 where: short stacking energy: -276.123 Base-Backbone interact. energy: -1.469 local terms energy: -280.428886 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -54.345 flat angles C4'-P-C4' energy: -59.218 flat angles P-C4'-P energy: -40.971 tors. eta vs tors. theta energy: -81.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -859.291887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.291887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.291887 (E_RNA) where: Base-Base interactions energy: -593.754 where: short stacking energy: -262.069 Base-Backbone interact. energy: 0.915 local terms energy: -266.452144 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -51.445 flat angles C4'-P-C4' energy: -56.577 flat angles P-C4'-P energy: -37.270 tors. eta vs tors. theta energy: -74.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -875.724764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.724764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.724764 (E_RNA) where: Base-Base interactions energy: -618.768 where: short stacking energy: -272.473 Base-Backbone interact. energy: 1.606 local terms energy: -258.562565 where: bonds (distance) C4'-P energy: -46.869 bonds (distance) P-C4' energy: -55.246 flat angles C4'-P-C4' energy: -47.795 flat angles P-C4'-P energy: -38.367 tors. eta vs tors. theta energy: -70.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -775.441846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.441846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.441846 (E_RNA) where: Base-Base interactions energy: -536.276 where: short stacking energy: -239.105 Base-Backbone interact. energy: -1.221 local terms energy: -237.944393 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -43.444 flat angles C4'-P-C4' energy: -49.380 flat angles P-C4'-P energy: -38.515 tors. eta vs tors. theta energy: -65.768 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: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -642.458976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.458976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.458976 (E_RNA) where: Base-Base interactions energy: -416.875 where: short stacking energy: -177.940 Base-Backbone interact. energy: 1.033 local terms energy: -226.617399 where: bonds (distance) C4'-P energy: -46.389 bonds (distance) P-C4' energy: -46.834 flat angles C4'-P-C4' energy: -52.442 flat angles P-C4'-P energy: -43.291 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -690.525985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.525985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.525985 (E_RNA) where: Base-Base interactions energy: -486.921 where: short stacking energy: -182.068 Base-Backbone interact. energy: 0.639 local terms energy: -204.243713 where: bonds (distance) C4'-P energy: -48.927 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -44.943 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -40.472 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: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -503.410988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.410988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.410988 (E_RNA) where: Base-Base interactions energy: -331.087 where: short stacking energy: -157.988 Base-Backbone interact. energy: 4.222 local terms energy: -176.545756 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -52.297 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -25.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -359.444869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.444869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.444869 (E_RNA) where: Base-Base interactions energy: -188.185 where: short stacking energy: -102.213 Base-Backbone interact. energy: -0.272 local terms energy: -170.987592 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -48.295 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -11.904 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: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1014.794335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.794335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.794335 (E_RNA) where: Base-Base interactions energy: -715.598 where: short stacking energy: -290.102 Base-Backbone interact. energy: -1.612 local terms energy: -297.585172 where: bonds (distance) C4'-P energy: -56.800 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -63.967 flat angles P-C4'-P energy: -42.515 tors. eta vs tors. theta energy: -84.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -910.623719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.623719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.623719 (E_RNA) where: Base-Base interactions energy: -625.859 where: short stacking energy: -280.337 Base-Backbone interact. energy: -0.215 local terms energy: -284.549309 where: bonds (distance) C4'-P energy: -57.490 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -55.925 flat angles P-C4'-P energy: -39.514 tors. eta vs tors. theta energy: -83.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -917.227514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.227514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.227514 (E_RNA) where: Base-Base interactions energy: -634.545 where: short stacking energy: -261.349 Base-Backbone interact. energy: -1.201 local terms energy: -281.482388 where: bonds (distance) C4'-P energy: -50.404 bonds (distance) P-C4' energy: -57.943 flat angles C4'-P-C4' energy: -59.574 flat angles P-C4'-P energy: -42.916 tors. eta vs tors. theta energy: -70.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -881.422223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.422223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.422223 (E_RNA) where: Base-Base interactions energy: -610.356 where: short stacking energy: -250.925 Base-Backbone interact. energy: 0.048 local terms energy: -271.113697 where: bonds (distance) C4'-P energy: -48.595 bonds (distance) P-C4' energy: -48.763 flat angles C4'-P-C4' energy: -59.484 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -75.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -834.580934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.580934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.580934 (E_RNA) where: Base-Base interactions energy: -587.572 where: short stacking energy: -266.099 Base-Backbone interact. energy: 1.463 local terms energy: -248.472323 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -48.288 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: -74.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -774.343722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.343722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.343722 (E_RNA) where: Base-Base interactions energy: -532.622 where: short stacking energy: -221.430 Base-Backbone interact. energy: -0.797 local terms energy: -240.924016 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -50.573 flat angles C4'-P-C4' energy: -59.895 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -55.506 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: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -627.665231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.665231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.665231 (E_RNA) where: Base-Base interactions energy: -400.777 where: short stacking energy: -167.382 Base-Backbone interact. energy: -1.641 local terms energy: -225.246865 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -49.744 flat angles C4'-P-C4' energy: -48.179 flat angles P-C4'-P energy: -38.462 tors. eta vs tors. theta energy: -42.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -686.960943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.960943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.960943 (E_RNA) where: Base-Base interactions energy: -478.818 where: short stacking energy: -192.822 Base-Backbone interact. energy: -0.365 local terms energy: -207.777921 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -49.762 flat angles P-C4'-P energy: -28.671 tors. eta vs tors. theta energy: -45.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -495.640768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.640768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.640768 (E_RNA) where: Base-Base interactions energy: -293.514 where: short stacking energy: -146.258 Base-Backbone interact. energy: -2.484 local terms energy: -199.642422 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -54.454 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -36.042 tors. eta vs tors. theta energy: -32.995 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: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -319.149224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.149224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.149224 (E_RNA) where: Base-Base interactions energy: -179.224 where: short stacking energy: -99.100 Base-Backbone interact. energy: 4.078 local terms energy: -144.002536 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -4.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1025.250435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.250435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.250435 (E_RNA) where: Base-Base interactions energy: -725.741 where: short stacking energy: -291.880 Base-Backbone interact. energy: -1.215 local terms energy: -298.295062 where: bonds (distance) C4'-P energy: -54.035 bonds (distance) P-C4' energy: -61.808 flat angles C4'-P-C4' energy: -65.303 flat angles P-C4'-P energy: -36.763 tors. eta vs tors. theta energy: -80.386 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: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -917.747926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.747926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.747926 (E_RNA) where: Base-Base interactions energy: -620.145 where: short stacking energy: -274.181 Base-Backbone interact. energy: 0.292 local terms energy: -297.895260 where: bonds (distance) C4'-P energy: -53.280 bonds (distance) P-C4' energy: -62.443 flat angles C4'-P-C4' energy: -62.696 flat angles P-C4'-P energy: -36.319 tors. eta vs tors. theta energy: -83.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -896.971072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.971072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.971072 (E_RNA) where: Base-Base interactions energy: -633.254 where: short stacking energy: -262.977 Base-Backbone interact. energy: -1.144 local terms energy: -262.572957 where: bonds (distance) C4'-P energy: -47.006 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -56.174 flat angles P-C4'-P energy: -40.481 tors. eta vs tors. theta energy: -74.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -894.164323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.164323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.164323 (E_RNA) where: Base-Base interactions energy: -625.124 where: short stacking energy: -253.067 Base-Backbone interact. energy: -2.325 local terms energy: -266.715468 where: bonds (distance) C4'-P energy: -48.662 bonds (distance) P-C4' energy: -53.443 flat angles C4'-P-C4' energy: -54.970 flat angles P-C4'-P energy: -38.967 tors. eta vs tors. theta energy: -70.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -831.792068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.792068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.792068 (E_RNA) where: Base-Base interactions energy: -568.057 where: short stacking energy: -245.930 Base-Backbone interact. energy: -1.065 local terms energy: -262.669407 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -50.102 flat angles P-C4'-P energy: -37.601 tors. eta vs tors. theta energy: -81.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -779.790571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.790571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.790571 (E_RNA) where: Base-Base interactions energy: -532.526 where: short stacking energy: -223.255 Base-Backbone interact. energy: -1.210 local terms energy: -246.054573 where: bonds (distance) C4'-P energy: -48.126 bonds (distance) P-C4' energy: -48.233 flat angles C4'-P-C4' energy: -48.492 flat angles P-C4'-P energy: -36.819 tors. eta vs tors. theta energy: -64.384 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: 362 Temperature: 1.200000 Total energy: -746.326826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.326826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.326826 (E_RNA) where: Base-Base interactions energy: -510.064 where: short stacking energy: -216.252 Base-Backbone interact. energy: 3.837 local terms energy: -240.099178 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -51.815 flat angles C4'-P-C4' energy: -51.297 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -58.483 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: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -646.271421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.271421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.271421 (E_RNA) where: Base-Base interactions energy: -448.918 where: short stacking energy: -175.357 Base-Backbone interact. energy: 0.262 local terms energy: -197.615361 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -49.659 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -36.839 tors. eta vs tors. theta energy: -38.871 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: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -458.288834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.288834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.288834 (E_RNA) where: Base-Base interactions energy: -297.693 where: short stacking energy: -138.471 Base-Backbone interact. energy: 1.538 local terms energy: -162.132911 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -17.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -317.938148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.938148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.938148 (E_RNA) where: Base-Base interactions energy: -160.987 where: short stacking energy: -94.616 Base-Backbone interact. energy: -1.285 local terms energy: -155.666224 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -37.755 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: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1000.975242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.975242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.975242 (E_RNA) where: Base-Base interactions energy: -721.751 where: short stacking energy: -295.761 Base-Backbone interact. energy: -0.333 local terms energy: -278.890814 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -60.244 flat angles C4'-P-C4' energy: -62.684 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -81.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -932.253527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.253527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.253527 (E_RNA) where: Base-Base interactions energy: -636.712 where: short stacking energy: -279.603 Base-Backbone interact. energy: -2.053 local terms energy: -293.488992 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -50.068 flat angles C4'-P-C4' energy: -61.061 flat angles P-C4'-P energy: -48.321 tors. eta vs tors. theta energy: -85.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -907.853991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.853991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.853991 (E_RNA) where: Base-Base interactions energy: -627.710 where: short stacking energy: -261.879 Base-Backbone interact. energy: -3.718 local terms energy: -276.425806 where: bonds (distance) C4'-P energy: -57.559 bonds (distance) P-C4' energy: -50.663 flat angles C4'-P-C4' energy: -61.084 flat angles P-C4'-P energy: -37.461 tors. eta vs tors. theta energy: -69.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -864.587367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.587367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.587367 (E_RNA) where: Base-Base interactions energy: -592.499 where: short stacking energy: -270.405 Base-Backbone interact. energy: 3.054 local terms energy: -275.142979 where: bonds (distance) C4'-P energy: -51.113 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -60.918 flat angles P-C4'-P energy: -40.267 tors. eta vs tors. theta energy: -75.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -852.443335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.443335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.443335 (E_RNA) where: Base-Base interactions energy: -594.018 where: short stacking energy: -238.787 Base-Backbone interact. energy: -1.374 local terms energy: -257.051338 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -58.284 flat angles P-C4'-P energy: -43.910 tors. eta vs tors. theta energy: -68.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -790.655151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.655151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.655151 (E_RNA) where: Base-Base interactions energy: -547.526 where: short stacking energy: -222.795 Base-Backbone interact. energy: -0.826 local terms energy: -242.303606 where: bonds (distance) C4'-P energy: -41.560 bonds (distance) P-C4' energy: -52.068 flat angles C4'-P-C4' energy: -56.421 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -62.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -754.184410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.184410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.184410 (E_RNA) where: Base-Base interactions energy: -504.126 where: short stacking energy: -221.953 Base-Backbone interact. energy: 2.397 local terms energy: -252.455701 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -54.464 flat angles C4'-P-C4' energy: -57.409 flat angles P-C4'-P energy: -36.060 tors. eta vs tors. theta energy: -57.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -587.803833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.803833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.803833 (E_RNA) where: Base-Base interactions energy: -380.047 where: short stacking energy: -151.931 Base-Backbone interact. energy: -0.364 local terms energy: -207.393383 where: bonds (distance) C4'-P energy: -35.993 bonds (distance) P-C4' energy: -51.573 flat angles C4'-P-C4' energy: -58.084 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -35.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -470.471683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.471683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.471683 (E_RNA) where: Base-Base interactions energy: -280.670 where: short stacking energy: -142.063 Base-Backbone interact. energy: 1.036 local terms energy: -190.837765 where: bonds (distance) C4'-P energy: -53.784 bonds (distance) P-C4' energy: -47.634 flat angles C4'-P-C4' energy: -49.425 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -20.703 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: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -339.225293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.225293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.225293 (E_RNA) where: Base-Base interactions energy: -183.480 where: short stacking energy: -102.000 Base-Backbone interact. energy: -0.013 local terms energy: -155.732387 where: bonds (distance) C4'-P energy: -44.637 bonds (distance) P-C4' energy: -38.988 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -13.453 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: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1015.331191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.331191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.331191 (E_RNA) where: Base-Base interactions energy: -726.934 where: short stacking energy: -307.585 Base-Backbone interact. energy: -2.457 local terms energy: -285.940491 where: bonds (distance) C4'-P energy: -45.778 bonds (distance) P-C4' energy: -58.329 flat angles C4'-P-C4' energy: -60.318 flat angles P-C4'-P energy: -37.962 tors. eta vs tors. theta energy: -83.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -915.264852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.264852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.264852 (E_RNA) where: Base-Base interactions energy: -627.746 where: short stacking energy: -285.419 Base-Backbone interact. energy: 1.112 local terms energy: -288.630438 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -56.986 flat angles C4'-P-C4' energy: -61.395 flat angles P-C4'-P energy: -40.231 tors. eta vs tors. theta energy: -83.147 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: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -890.965023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.965023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.965023 (E_RNA) where: Base-Base interactions energy: -622.284 where: short stacking energy: -267.618 Base-Backbone interact. energy: -0.836 local terms energy: -267.845139 where: bonds (distance) C4'-P energy: -52.397 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -53.363 flat angles P-C4'-P energy: -43.590 tors. eta vs tors. theta energy: -74.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -859.772886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.772886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.772886 (E_RNA) where: Base-Base interactions energy: -583.522 where: short stacking energy: -266.103 Base-Backbone interact. energy: -1.312 local terms energy: -274.938956 where: bonds (distance) C4'-P energy: -51.373 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -40.821 tors. eta vs tors. theta energy: -79.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -860.750325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.750325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.750325 (E_RNA) where: Base-Base interactions energy: -615.307 where: short stacking energy: -239.573 Base-Backbone interact. energy: -1.368 local terms energy: -244.074962 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -46.954 flat angles C4'-P-C4' energy: -48.441 flat angles P-C4'-P energy: -38.052 tors. eta vs tors. theta energy: -67.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -783.942804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.942804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.942804 (E_RNA) where: Base-Base interactions energy: -555.351 where: short stacking energy: -227.483 Base-Backbone interact. energy: -0.423 local terms energy: -228.169168 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -54.041 flat angles C4'-P-C4' energy: -52.637 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -58.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -751.314125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.314125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.314125 (E_RNA) where: Base-Base interactions energy: -509.138 where: short stacking energy: -241.947 Base-Backbone interact. energy: 0.420 local terms energy: -242.595395 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -49.743 flat angles P-C4'-P energy: -38.755 tors. eta vs tors. theta energy: -64.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -620.520659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.520659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.520659 (E_RNA) where: Base-Base interactions energy: -411.044 where: short stacking energy: -190.166 Base-Backbone interact. energy: -0.551 local terms energy: -208.925203 where: bonds (distance) C4'-P energy: -34.696 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -50.016 flat angles P-C4'-P energy: -32.557 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -464.226331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.226331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.226331 (E_RNA) where: Base-Base interactions energy: -278.757 where: short stacking energy: -142.094 Base-Backbone interact. energy: -0.710 local terms energy: -184.759367 where: bonds (distance) C4'-P energy: -51.072 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -19.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -326.212354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.212354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.212354 (E_RNA) where: Base-Base interactions energy: -187.858 where: short stacking energy: -89.942 Base-Backbone interact. energy: -1.699 local terms energy: -136.655473 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -47.273 flat angles C4'-P-C4' energy: -36.888 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: 2.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1008.739497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.739497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.739497 (E_RNA) where: Base-Base interactions energy: -728.678 where: short stacking energy: -290.757 Base-Backbone interact. energy: -0.811 local terms energy: -279.250314 where: bonds (distance) C4'-P energy: -51.585 bonds (distance) P-C4' energy: -50.984 flat angles C4'-P-C4' energy: -55.897 flat angles P-C4'-P energy: -41.111 tors. eta vs tors. theta energy: -79.674 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: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -917.194288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.194288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.194288 (E_RNA) where: Base-Base interactions energy: -622.569 where: short stacking energy: -291.195 Base-Backbone interact. energy: -0.519 local terms energy: -294.106135 where: bonds (distance) C4'-P energy: -51.507 bonds (distance) P-C4' energy: -55.000 flat angles C4'-P-C4' energy: -61.191 flat angles P-C4'-P energy: -41.528 tors. eta vs tors. theta energy: -84.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -917.107031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.107031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.107031 (E_RNA) where: Base-Base interactions energy: -634.344 where: short stacking energy: -265.606 Base-Backbone interact. energy: 0.221 local terms energy: -282.983996 where: bonds (distance) C4'-P energy: -58.364 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -61.012 flat angles P-C4'-P energy: -45.896 tors. eta vs tors. theta energy: -72.514 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: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -873.506229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.506229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.506229 (E_RNA) where: Base-Base interactions energy: -629.145 where: short stacking energy: -240.400 Base-Backbone interact. energy: -1.765 local terms energy: -242.596708 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -56.402 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -69.315 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: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -852.260245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.260245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.260245 (E_RNA) where: Base-Base interactions energy: -593.020 where: short stacking energy: -243.193 Base-Backbone interact. energy: -0.485 local terms energy: -258.755184 where: bonds (distance) C4'-P energy: -48.912 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -56.385 flat angles P-C4'-P energy: -37.916 tors. eta vs tors. theta energy: -67.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -807.649837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.649837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.649837 (E_RNA) where: Base-Base interactions energy: -572.515 where: short stacking energy: -240.062 Base-Backbone interact. energy: 4.474 local terms energy: -239.608013 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -51.368 flat angles C4'-P-C4' energy: -49.791 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -65.026 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: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -740.662249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.662249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.662249 (E_RNA) where: Base-Base interactions energy: -511.411 where: short stacking energy: -222.786 Base-Backbone interact. energy: -1.595 local terms energy: -227.656039 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -53.811 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -57.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -522.649060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.649060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.649060 (E_RNA) where: Base-Base interactions energy: -349.489 where: short stacking energy: -155.213 Base-Backbone interact. energy: 0.858 local terms energy: -174.017724 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -44.631 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -24.581 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: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -494.091505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.091505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.091505 (E_RNA) where: Base-Base interactions energy: -305.788 where: short stacking energy: -141.735 Base-Backbone interact. energy: -1.201 local terms energy: -187.102299 where: bonds (distance) C4'-P energy: -48.119 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -26.531 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: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -340.480859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.480859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.480859 (E_RNA) where: Base-Base interactions energy: -189.855 where: short stacking energy: -108.661 Base-Backbone interact. energy: 0.048 local terms energy: -150.674286 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -10.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1006.262998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.262998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.262998 (E_RNA) where: Base-Base interactions energy: -713.399 where: short stacking energy: -300.206 Base-Backbone interact. energy: -1.498 local terms energy: -291.365770 where: bonds (distance) C4'-P energy: -52.928 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -61.625 flat angles P-C4'-P energy: -42.006 tors. eta vs tors. theta energy: -86.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -928.244185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.244185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.244185 (E_RNA) where: Base-Base interactions energy: -643.302 where: short stacking energy: -298.429 Base-Backbone interact. energy: -1.481 local terms energy: -283.461023 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -52.922 flat angles C4'-P-C4' energy: -60.643 flat angles P-C4'-P energy: -37.426 tors. eta vs tors. theta energy: -87.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -890.904285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.904285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.904285 (E_RNA) where: Base-Base interactions energy: -648.804 where: short stacking energy: -265.440 Base-Backbone interact. energy: -0.664 local terms energy: -241.436985 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -51.935 flat angles C4'-P-C4' energy: -52.878 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -72.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -874.285337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.285337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.285337 (E_RNA) where: Base-Base interactions energy: -607.866 where: short stacking energy: -266.174 Base-Backbone interact. energy: 0.651 local terms energy: -267.070356 where: bonds (distance) C4'-P energy: -51.311 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -54.849 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -75.553 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: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -811.679290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.679290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.679290 (E_RNA) where: Base-Base interactions energy: -541.760 where: short stacking energy: -239.547 Base-Backbone interact. energy: -0.388 local terms energy: -269.530897 where: bonds (distance) C4'-P energy: -54.767 bonds (distance) P-C4' energy: -45.857 flat angles C4'-P-C4' energy: -62.154 flat angles P-C4'-P energy: -37.547 tors. eta vs tors. theta energy: -69.206 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: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -782.577191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.577191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.577191 (E_RNA) where: Base-Base interactions energy: -549.989 where: short stacking energy: -237.394 Base-Backbone interact. energy: 1.426 local terms energy: -234.013905 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -53.996 flat angles P-C4'-P energy: -40.145 tors. eta vs tors. theta energy: -58.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -695.692423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.692423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.692423 (E_RNA) where: Base-Base interactions energy: -473.499 where: short stacking energy: -216.943 Base-Backbone interact. energy: -1.327 local terms energy: -220.865659 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -48.598 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -561.678495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.678495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.678495 (E_RNA) where: Base-Base interactions energy: -385.177 where: short stacking energy: -169.915 Base-Backbone interact. energy: -0.830 local terms energy: -175.671134 where: bonds (distance) C4'-P energy: -34.510 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -32.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -504.099233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.099233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.099233 (E_RNA) where: Base-Base interactions energy: -323.722 where: short stacking energy: -158.349 Base-Backbone interact. energy: -0.324 local terms energy: -180.052947 where: bonds (distance) C4'-P energy: -40.344 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -36.924 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -30.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -344.280274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.280274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.280274 (E_RNA) where: Base-Base interactions energy: -186.495 where: short stacking energy: -110.962 Base-Backbone interact. energy: -1.896 local terms energy: -155.889754 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -44.040 flat angles C4'-P-C4' energy: -45.647 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -6.848 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: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1007.782619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.782619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.782619 (E_RNA) where: Base-Base interactions energy: -710.590 where: short stacking energy: -294.242 Base-Backbone interact. energy: -1.091 local terms energy: -296.102112 where: bonds (distance) C4'-P energy: -53.126 bonds (distance) P-C4' energy: -54.457 flat angles C4'-P-C4' energy: -60.074 flat angles P-C4'-P energy: -40.703 tors. eta vs tors. theta energy: -87.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -928.872254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.872254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.872254 (E_RNA) where: Base-Base interactions energy: -649.499 where: short stacking energy: -266.604 Base-Backbone interact. energy: -1.396 local terms energy: -277.977665 where: bonds (distance) C4'-P energy: -54.314 bonds (distance) P-C4' energy: -54.678 flat angles C4'-P-C4' energy: -54.820 flat angles P-C4'-P energy: -42.037 tors. eta vs tors. theta energy: -72.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -884.183270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.183270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.183270 (E_RNA) where: Base-Base interactions energy: -613.961 where: short stacking energy: -296.004 Base-Backbone interact. energy: -1.409 local terms energy: -268.812778 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -61.037 flat angles P-C4'-P energy: -39.210 tors. eta vs tors. theta energy: -81.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -837.281188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.281188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.281188 (E_RNA) where: Base-Base interactions energy: -564.998 where: short stacking energy: -252.111 Base-Backbone interact. energy: -0.500 local terms energy: -271.782993 where: bonds (distance) C4'-P energy: -46.289 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -62.266 flat angles P-C4'-P energy: -45.195 tors. eta vs tors. theta energy: -69.552 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: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -849.596171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.596171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.596171 (E_RNA) where: Base-Base interactions energy: -584.164 where: short stacking energy: -252.731 Base-Backbone interact. energy: -1.979 local terms energy: -263.452435 where: bonds (distance) C4'-P energy: -49.776 bonds (distance) P-C4' energy: -60.180 flat angles C4'-P-C4' energy: -47.005 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -72.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -780.359505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.359505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.359505 (E_RNA) where: Base-Base interactions energy: -555.875 where: short stacking energy: -237.214 Base-Backbone interact. energy: 0.125 local terms energy: -224.609120 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -49.399 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -58.814 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: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -694.270972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.270972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.270972 (E_RNA) where: Base-Base interactions energy: -459.699 where: short stacking energy: -209.472 Base-Backbone interact. energy: 0.101 local terms energy: -234.673180 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -53.605 flat angles C4'-P-C4' energy: -46.647 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -53.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -597.176981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.176981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.176981 (E_RNA) where: Base-Base interactions energy: -386.752 where: short stacking energy: -169.454 Base-Backbone interact. energy: 0.554 local terms energy: -210.979012 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -51.391 flat angles C4'-P-C4' energy: -49.378 flat angles P-C4'-P energy: -28.671 tors. eta vs tors. theta energy: -41.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -498.538269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.538269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.538269 (E_RNA) where: Base-Base interactions energy: -295.409 where: short stacking energy: -150.320 Base-Backbone interact. energy: 3.539 local terms energy: -206.668371 where: bonds (distance) C4'-P energy: -46.415 bonds (distance) P-C4' energy: -52.682 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -34.428 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -332.141753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.141753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.141753 (E_RNA) where: Base-Base interactions energy: -171.731 where: short stacking energy: -105.548 Base-Backbone interact. energy: -1.269 local terms energy: -159.141333 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -49.156 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -1.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1002.013595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.013595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.013595 (E_RNA) where: Base-Base interactions energy: -706.669 where: short stacking energy: -289.982 Base-Backbone interact. energy: 2.826 local terms energy: -298.170682 where: bonds (distance) C4'-P energy: -61.367 bonds (distance) P-C4' energy: -49.216 flat angles C4'-P-C4' energy: -64.299 flat angles P-C4'-P energy: -41.059 tors. eta vs tors. theta energy: -82.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -942.549209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.549209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.549209 (E_RNA) where: Base-Base interactions energy: -664.763 where: short stacking energy: -263.679 Base-Backbone interact. energy: -0.651 local terms energy: -277.135031 where: bonds (distance) C4'-P energy: -49.015 bonds (distance) P-C4' energy: -53.690 flat angles C4'-P-C4' energy: -57.885 flat angles P-C4'-P energy: -37.475 tors. eta vs tors. theta energy: -79.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -893.920926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.920926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.920926 (E_RNA) where: Base-Base interactions energy: -608.805 where: short stacking energy: -278.949 Base-Backbone interact. energy: -0.217 local terms energy: -284.898338 where: bonds (distance) C4'-P energy: -50.500 bonds (distance) P-C4' energy: -59.031 flat angles C4'-P-C4' energy: -60.254 flat angles P-C4'-P energy: -34.100 tors. eta vs tors. theta energy: -81.014 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: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -851.000870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.000870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.000870 (E_RNA) where: Base-Base interactions energy: -591.109 where: short stacking energy: -263.064 Base-Backbone interact. energy: -0.460 local terms energy: -259.431710 where: bonds (distance) C4'-P energy: -53.492 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -49.726 flat angles P-C4'-P energy: -35.627 tors. eta vs tors. theta energy: -74.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -859.144838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.144838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.144838 (E_RNA) where: Base-Base interactions energy: -589.699 where: short stacking energy: -258.994 Base-Backbone interact. energy: -1.159 local terms energy: -268.286338 where: bonds (distance) C4'-P energy: -58.328 bonds (distance) P-C4' energy: -49.018 flat angles C4'-P-C4' energy: -56.537 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -73.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -819.186953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.186953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.186953 (E_RNA) where: Base-Base interactions energy: -564.572 where: short stacking energy: -224.502 Base-Backbone interact. energy: 0.394 local terms energy: -255.008779 where: bonds (distance) C4'-P energy: -52.709 bonds (distance) P-C4' energy: -50.731 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -37.637 tors. eta vs tors. theta energy: -65.105 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: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -705.087079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.087079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.087079 (E_RNA) where: Base-Base interactions energy: -472.275 where: short stacking energy: -190.887 Base-Backbone interact. energy: -0.603 local terms energy: -232.209600 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -58.704 flat angles C4'-P-C4' energy: -54.342 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -52.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -519.315150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.315150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.315150 (E_RNA) where: Base-Base interactions energy: -316.928 where: short stacking energy: -144.011 Base-Backbone interact. energy: 1.066 local terms energy: -203.453230 where: bonds (distance) C4'-P energy: -48.316 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -49.075 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -28.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -487.548469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.548469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.548469 (E_RNA) where: Base-Base interactions energy: -307.956 where: short stacking energy: -147.190 Base-Backbone interact. energy: 0.250 local terms energy: -179.842173 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -47.755 flat angles C4'-P-C4' energy: -46.607 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -27.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -331.109495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.109495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.109495 (E_RNA) where: Base-Base interactions energy: -178.624 where: short stacking energy: -111.293 Base-Backbone interact. energy: -0.372 local terms energy: -152.112934 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -22.150 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: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1002.800625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.800625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.800625 (E_RNA) where: Base-Base interactions energy: -715.133 where: short stacking energy: -298.502 Base-Backbone interact. energy: -1.652 local terms energy: -286.014654 where: bonds (distance) C4'-P energy: -54.536 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -58.072 flat angles P-C4'-P energy: -44.594 tors. eta vs tors. theta energy: -80.128 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: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -942.637069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.637069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.637069 (E_RNA) where: Base-Base interactions energy: -656.823 where: short stacking energy: -269.459 Base-Backbone interact. energy: -0.166 local terms energy: -285.648681 where: bonds (distance) C4'-P energy: -51.201 bonds (distance) P-C4' energy: -57.686 flat angles C4'-P-C4' energy: -56.506 flat angles P-C4'-P energy: -42.560 tors. eta vs tors. theta energy: -77.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -892.796051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.796051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.796051 (E_RNA) where: Base-Base interactions energy: -596.256 where: short stacking energy: -273.640 Base-Backbone interact. energy: -1.407 local terms energy: -295.132949 where: bonds (distance) C4'-P energy: -51.531 bonds (distance) P-C4' energy: -56.205 flat angles C4'-P-C4' energy: -63.608 flat angles P-C4'-P energy: -42.283 tors. eta vs tors. theta energy: -81.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -896.726908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.726908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.726908 (E_RNA) where: Base-Base interactions energy: -618.957 where: short stacking energy: -266.780 Base-Backbone interact. energy: -0.417 local terms energy: -277.352445 where: bonds (distance) C4'-P energy: -52.092 bonds (distance) P-C4' energy: -57.141 flat angles C4'-P-C4' energy: -60.867 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -75.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -835.449550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.449550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.449550 (E_RNA) where: Base-Base interactions energy: -556.242 where: short stacking energy: -250.964 Base-Backbone interact. energy: 0.276 local terms energy: -279.483284 where: bonds (distance) C4'-P energy: -57.897 bonds (distance) P-C4' energy: -51.290 flat angles C4'-P-C4' energy: -59.929 flat angles P-C4'-P energy: -40.457 tors. eta vs tors. theta energy: -69.911 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: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -811.253415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.253415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.253415 (E_RNA) where: Base-Base interactions energy: -570.419 where: short stacking energy: -245.653 Base-Backbone interact. energy: -0.486 local terms energy: -240.348854 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -52.753 flat angles C4'-P-C4' energy: -58.082 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -65.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -664.355100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.355100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.355100 (E_RNA) where: Base-Base interactions energy: -430.091 where: short stacking energy: -196.344 Base-Backbone interact. energy: 3.976 local terms energy: -238.240525 where: bonds (distance) C4'-P energy: -54.156 bonds (distance) P-C4' energy: -52.934 flat angles C4'-P-C4' energy: -54.204 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -47.060 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: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -543.814392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.814392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.814392 (E_RNA) where: Base-Base interactions energy: -350.833 where: short stacking energy: -166.935 Base-Backbone interact. energy: -0.628 local terms energy: -192.352825 where: bonds (distance) C4'-P energy: -49.203 bonds (distance) P-C4' energy: -37.484 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -33.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -487.638629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.638629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.638629 (E_RNA) where: Base-Base interactions energy: -311.391 where: short stacking energy: -149.370 Base-Backbone interact. energy: 2.305 local terms energy: -178.553439 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -48.735 flat angles C4'-P-C4' energy: -49.482 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -27.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -318.581568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.581568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.581568 (E_RNA) where: Base-Base interactions energy: -178.742 where: short stacking energy: -109.308 Base-Backbone interact. energy: -1.231 local terms energy: -138.608516 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -41.825 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -10.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -997.037254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.037254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.037254 (E_RNA) where: Base-Base interactions energy: -711.225 where: short stacking energy: -303.555 Base-Backbone interact. energy: 0.273 local terms energy: -286.084925 where: bonds (distance) C4'-P energy: -57.438 bonds (distance) P-C4' energy: -54.375 flat angles C4'-P-C4' energy: -57.633 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -82.506 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: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -936.622319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.622319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.622319 (E_RNA) where: Base-Base interactions energy: -673.579 where: short stacking energy: -268.821 Base-Backbone interact. energy: -0.637 local terms energy: -262.406742 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -57.769 flat angles C4'-P-C4' energy: -51.834 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -73.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -903.293898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.293898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.293898 (E_RNA) where: Base-Base interactions energy: -622.064 where: short stacking energy: -290.328 Base-Backbone interact. energy: -0.981 local terms energy: -280.248805 where: bonds (distance) C4'-P energy: -46.089 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -62.314 flat angles P-C4'-P energy: -45.101 tors. eta vs tors. theta energy: -81.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -872.253866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.253866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.253866 (E_RNA) where: Base-Base interactions energy: -613.086 where: short stacking energy: -263.180 Base-Backbone interact. energy: -1.031 local terms energy: -258.137529 where: bonds (distance) C4'-P energy: -49.039 bonds (distance) P-C4' energy: -50.261 flat angles C4'-P-C4' energy: -54.313 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -69.448 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: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -816.744902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.744902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.744902 (E_RNA) where: Base-Base interactions energy: -563.650 where: short stacking energy: -261.263 Base-Backbone interact. energy: -0.212 local terms energy: -252.883210 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -48.543 flat angles C4'-P-C4' energy: -59.005 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -67.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -806.493048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.493048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.493048 (E_RNA) where: Base-Base interactions energy: -562.087 where: short stacking energy: -242.712 Base-Backbone interact. energy: -1.074 local terms energy: -243.332267 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -50.317 flat angles P-C4'-P energy: -38.068 tors. eta vs tors. theta energy: -64.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -674.574108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.574108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.574108 (E_RNA) where: Base-Base interactions energy: -433.791 where: short stacking energy: -208.373 Base-Backbone interact. energy: -1.280 local terms energy: -239.502896 where: bonds (distance) C4'-P energy: -56.516 bonds (distance) P-C4' energy: -50.223 flat angles C4'-P-C4' energy: -45.836 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -52.670 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: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -592.068181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.068181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.068181 (E_RNA) where: Base-Base interactions energy: -389.711 where: short stacking energy: -185.935 Base-Backbone interact. energy: -0.976 local terms energy: -201.381113 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -45.768 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -372.745024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.745024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.745024 (E_RNA) where: Base-Base interactions energy: -167.786 where: short stacking energy: -105.687 Base-Backbone interact. energy: -0.957 local terms energy: -204.001882 where: bonds (distance) C4'-P energy: -52.146 bonds (distance) P-C4' energy: -55.218 flat angles C4'-P-C4' energy: -46.136 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -20.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -477.040364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.040364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.040364 (E_RNA) where: Base-Base interactions energy: -294.861 where: short stacking energy: -155.044 Base-Backbone interact. energy: 0.318 local terms energy: -182.497199 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -50.355 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -22.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1007.235523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.235523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.235523 (E_RNA) where: Base-Base interactions energy: -715.435 where: short stacking energy: -293.314 Base-Backbone interact. energy: -0.548 local terms energy: -291.252341 where: bonds (distance) C4'-P energy: -50.574 bonds (distance) P-C4' energy: -57.581 flat angles C4'-P-C4' energy: -58.975 flat angles P-C4'-P energy: -38.243 tors. eta vs tors. theta energy: -85.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -915.903794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.903794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.903794 (E_RNA) where: Base-Base interactions energy: -612.354 where: short stacking energy: -289.306 Base-Backbone interact. energy: -0.178 local terms energy: -303.371755 where: bonds (distance) C4'-P energy: -54.030 bonds (distance) P-C4' energy: -59.090 flat angles C4'-P-C4' energy: -65.866 flat angles P-C4'-P energy: -45.438 tors. eta vs tors. theta energy: -78.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -932.911493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.911493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.911493 (E_RNA) where: Base-Base interactions energy: -656.974 where: short stacking energy: -279.758 Base-Backbone interact. energy: -1.392 local terms energy: -274.544911 where: bonds (distance) C4'-P energy: -46.004 bonds (distance) P-C4' energy: -55.034 flat angles C4'-P-C4' energy: -57.592 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -79.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -841.730325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.730325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.730325 (E_RNA) where: Base-Base interactions energy: -571.884 where: short stacking energy: -255.285 Base-Backbone interact. energy: -1.721 local terms energy: -268.125736 where: bonds (distance) C4'-P energy: -53.687 bonds (distance) P-C4' energy: -51.279 flat angles C4'-P-C4' energy: -53.477 flat angles P-C4'-P energy: -37.485 tors. eta vs tors. theta energy: -72.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -845.971875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.971875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.971875 (E_RNA) where: Base-Base interactions energy: -563.515 where: short stacking energy: -219.904 Base-Backbone interact. energy: -1.074 local terms energy: -281.383295 where: bonds (distance) C4'-P energy: -53.275 bonds (distance) P-C4' energy: -61.633 flat angles C4'-P-C4' energy: -60.570 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -72.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -788.464780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.464780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.464780 (E_RNA) where: Base-Base interactions energy: -560.042 where: short stacking energy: -227.507 Base-Backbone interact. energy: -0.610 local terms energy: -227.813070 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -55.987 flat angles C4'-P-C4' energy: -40.368 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -62.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -701.816561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.816561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.816561 (E_RNA) where: Base-Base interactions energy: -481.534 where: short stacking energy: -201.834 Base-Backbone interact. energy: -0.730 local terms energy: -219.552278 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -50.707 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: -47.473 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: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -589.204330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.204330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.204330 (E_RNA) where: Base-Base interactions energy: -367.406 where: short stacking energy: -176.265 Base-Backbone interact. energy: -0.626 local terms energy: -221.171919 where: bonds (distance) C4'-P energy: -49.259 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -389.432142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.432142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.432142 (E_RNA) where: Base-Base interactions energy: -204.841 where: short stacking energy: -123.794 Base-Backbone interact. energy: 0.088 local terms energy: -184.678942 where: bonds (distance) C4'-P energy: -48.621 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -46.548 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -16.952 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: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -459.466051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.466051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.466051 (E_RNA) where: Base-Base interactions energy: -273.264 where: short stacking energy: -130.387 Base-Backbone interact. energy: -4.328 local terms energy: -181.874515 where: bonds (distance) C4'-P energy: -47.365 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -38.343 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -30.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1018.949043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.949043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.949043 (E_RNA) where: Base-Base interactions energy: -715.707 where: short stacking energy: -298.176 Base-Backbone interact. energy: -2.386 local terms energy: -300.856199 where: bonds (distance) C4'-P energy: -57.510 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -67.377 flat angles P-C4'-P energy: -43.302 tors. eta vs tors. theta energy: -88.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -929.062438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.062438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.062438 (E_RNA) where: Base-Base interactions energy: -636.519 where: short stacking energy: -297.790 Base-Backbone interact. energy: -0.458 local terms energy: -292.084911 where: bonds (distance) C4'-P energy: -48.262 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -64.032 flat angles P-C4'-P energy: -43.934 tors. eta vs tors. theta energy: -86.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -901.594250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.594250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.594250 (E_RNA) where: Base-Base interactions energy: -627.546 where: short stacking energy: -237.453 Base-Backbone interact. energy: -0.914 local terms energy: -273.134331 where: bonds (distance) C4'-P energy: -49.893 bonds (distance) P-C4' energy: -54.967 flat angles C4'-P-C4' energy: -57.084 flat angles P-C4'-P energy: -36.240 tors. eta vs tors. theta energy: -74.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -829.603660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.603660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.603660 (E_RNA) where: Base-Base interactions energy: -564.951 where: short stacking energy: -257.381 Base-Backbone interact. energy: 0.900 local terms energy: -265.552535 where: bonds (distance) C4'-P energy: -49.667 bonds (distance) P-C4' energy: -49.439 flat angles C4'-P-C4' energy: -58.955 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -72.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -862.743685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.743685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.743685 (E_RNA) where: Base-Base interactions energy: -587.890 where: short stacking energy: -255.347 Base-Backbone interact. energy: -2.862 local terms energy: -271.992049 where: bonds (distance) C4'-P energy: -51.609 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -64.653 flat angles P-C4'-P energy: -38.578 tors. eta vs tors. theta energy: -74.786 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: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -759.904698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.904698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.904698 (E_RNA) where: Base-Base interactions energy: -551.442 where: short stacking energy: -207.219 Base-Backbone interact. energy: -1.207 local terms energy: -207.254959 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -49.722 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -723.007721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.007721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.007721 (E_RNA) where: Base-Base interactions energy: -497.703 where: short stacking energy: -220.102 Base-Backbone interact. energy: 0.350 local terms energy: -225.654464 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -50.605 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: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -529.467567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.467567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.467567 (E_RNA) where: Base-Base interactions energy: -341.115 where: short stacking energy: -158.969 Base-Backbone interact. energy: 1.811 local terms energy: -190.163475 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -49.227 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -28.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -466.161502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.161502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.161502 (E_RNA) where: Base-Base interactions energy: -285.448 where: short stacking energy: -137.956 Base-Backbone interact. energy: 0.515 local terms energy: -181.227794 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -46.268 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -13.970 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: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -336.974074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.974074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.974074 (E_RNA) where: Base-Base interactions energy: -159.940 where: short stacking energy: -88.837 Base-Backbone interact. energy: -1.210 local terms energy: -175.823385 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -52.256 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -3.326 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: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -993.236951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.236951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.236951 (E_RNA) where: Base-Base interactions energy: -704.303 where: short stacking energy: -296.897 Base-Backbone interact. energy: 1.065 local terms energy: -289.998596 where: bonds (distance) C4'-P energy: -50.243 bonds (distance) P-C4' energy: -58.724 flat angles C4'-P-C4' energy: -57.505 flat angles P-C4'-P energy: -38.147 tors. eta vs tors. theta energy: -85.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -914.508045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.508045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.508045 (E_RNA) where: Base-Base interactions energy: -645.133 where: short stacking energy: -302.106 Base-Backbone interact. energy: -0.611 local terms energy: -268.763891 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -50.902 flat angles C4'-P-C4' energy: -51.510 flat angles P-C4'-P energy: -38.359 tors. eta vs tors. theta energy: -84.083 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: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -931.894934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.894934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.894934 (E_RNA) where: Base-Base interactions energy: -648.602 where: short stacking energy: -274.351 Base-Backbone interact. energy: -2.248 local terms energy: -281.044301 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -49.682 flat angles C4'-P-C4' energy: -57.405 flat angles P-C4'-P energy: -47.672 tors. eta vs tors. theta energy: -81.474 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: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -865.385368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.385368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.385368 (E_RNA) where: Base-Base interactions energy: -593.330 where: short stacking energy: -242.165 Base-Backbone interact. energy: -0.881 local terms energy: -271.173794 where: bonds (distance) C4'-P energy: -52.062 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -60.508 flat angles P-C4'-P energy: -43.708 tors. eta vs tors. theta energy: -69.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -815.240680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.240680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.240680 (E_RNA) where: Base-Base interactions energy: -567.597 where: short stacking energy: -242.940 Base-Backbone interact. energy: -2.211 local terms energy: -245.432563 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -54.797 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -67.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -796.853896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.853896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.853896 (E_RNA) where: Base-Base interactions energy: -570.042 where: short stacking energy: -232.744 Base-Backbone interact. energy: -1.677 local terms energy: -225.134812 where: bonds (distance) C4'-P energy: -48.984 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -51.585 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -56.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -735.385086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.385086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.385086 (E_RNA) where: Base-Base interactions energy: -499.514 where: short stacking energy: -221.721 Base-Backbone interact. energy: -1.017 local terms energy: -234.854833 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -50.069 flat angles C4'-P-C4' energy: -53.532 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -53.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -614.464723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.464723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.464723 (E_RNA) where: Base-Base interactions energy: -390.801 where: short stacking energy: -166.809 Base-Backbone interact. energy: -0.360 local terms energy: -223.303358 where: bonds (distance) C4'-P energy: -39.266 bonds (distance) P-C4' energy: -55.789 flat angles C4'-P-C4' energy: -57.094 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -497.957532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.957532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.957532 (E_RNA) where: Base-Base interactions energy: -317.233 where: short stacking energy: -133.917 Base-Backbone interact. energy: 0.439 local terms energy: -181.162978 where: bonds (distance) C4'-P energy: -49.586 bonds (distance) P-C4' energy: -44.897 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -34.888 tors. eta vs tors. theta energy: -18.419 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: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -343.349374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.349374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.349374 (E_RNA) where: Base-Base interactions energy: -186.914 where: short stacking energy: -112.292 Base-Backbone interact. energy: 0.042 local terms energy: -156.476489 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -47.691 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -8.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -987.519437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.519437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.519437 (E_RNA) where: Base-Base interactions energy: -706.050 where: short stacking energy: -288.304 Base-Backbone interact. energy: -0.251 local terms energy: -281.217842 where: bonds (distance) C4'-P energy: -48.313 bonds (distance) P-C4' energy: -56.149 flat angles C4'-P-C4' energy: -59.032 flat angles P-C4'-P energy: -37.686 tors. eta vs tors. theta energy: -80.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -924.920708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.920708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.920708 (E_RNA) where: Base-Base interactions energy: -628.976 where: short stacking energy: -282.931 Base-Backbone interact. energy: -1.584 local terms energy: -294.361068 where: bonds (distance) C4'-P energy: -49.875 bonds (distance) P-C4' energy: -56.646 flat angles C4'-P-C4' energy: -61.168 flat angles P-C4'-P energy: -45.390 tors. eta vs tors. theta energy: -81.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -916.537796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.537796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.537796 (E_RNA) where: Base-Base interactions energy: -623.101 where: short stacking energy: -259.026 Base-Backbone interact. energy: -4.895 local terms energy: -288.542099 where: bonds (distance) C4'-P energy: -56.004 bonds (distance) P-C4' energy: -48.371 flat angles C4'-P-C4' energy: -61.650 flat angles P-C4'-P energy: -42.353 tors. eta vs tors. theta energy: -80.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -874.899293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.899293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.899293 (E_RNA) where: Base-Base interactions energy: -605.765 where: short stacking energy: -251.262 Base-Backbone interact. energy: 0.232 local terms energy: -269.366533 where: bonds (distance) C4'-P energy: -54.837 bonds (distance) P-C4' energy: -50.056 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -37.879 tors. eta vs tors. theta energy: -72.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -791.756926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.756926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.756926 (E_RNA) where: Base-Base interactions energy: -550.091 where: short stacking energy: -234.630 Base-Backbone interact. energy: 2.324 local terms energy: -243.990086 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -50.647 flat angles C4'-P-C4' energy: -52.692 flat angles P-C4'-P energy: -35.260 tors. eta vs tors. theta energy: -64.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -812.551716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.551716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.551716 (E_RNA) where: Base-Base interactions energy: -541.108 where: short stacking energy: -250.725 Base-Backbone interact. energy: -0.397 local terms energy: -271.046141 where: bonds (distance) C4'-P energy: -53.136 bonds (distance) P-C4' energy: -47.519 flat angles C4'-P-C4' energy: -50.204 flat angles P-C4'-P energy: -41.329 tors. eta vs tors. theta energy: -78.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -684.863930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.863930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.863930 (E_RNA) where: Base-Base interactions energy: -457.053 where: short stacking energy: -191.245 Base-Backbone interact. energy: -1.201 local terms energy: -226.610144 where: bonds (distance) C4'-P energy: -55.247 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -48.594 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -598.175552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.175552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.175552 (E_RNA) where: Base-Base interactions energy: -385.480 where: short stacking energy: -193.274 Base-Backbone interact. energy: -1.755 local terms energy: -210.940544 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -48.217 flat angles P-C4'-P energy: -42.232 tors. eta vs tors. theta energy: -34.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -459.401546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.401546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.401546 (E_RNA) where: Base-Base interactions energy: -285.974 where: short stacking energy: -135.590 Base-Backbone interact. energy: -0.485 local terms energy: -172.942128 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -52.545 flat angles C4'-P-C4' energy: -37.769 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -11.882 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: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -323.718082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.718082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.718082 (E_RNA) where: Base-Base interactions energy: -167.523 where: short stacking energy: -96.454 Base-Backbone interact. energy: -0.900 local terms energy: -155.294558 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -51.810 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: 2.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1006.043507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.043507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.043507 (E_RNA) where: Base-Base interactions energy: -716.083 where: short stacking energy: -292.915 Base-Backbone interact. energy: -0.371 local terms energy: -289.590351 where: bonds (distance) C4'-P energy: -49.673 bonds (distance) P-C4' energy: -53.882 flat angles C4'-P-C4' energy: -58.588 flat angles P-C4'-P energy: -45.733 tors. eta vs tors. theta energy: -81.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -958.702071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.702071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.702071 (E_RNA) where: Base-Base interactions energy: -662.417 where: short stacking energy: -269.539 Base-Backbone interact. energy: -2.744 local terms energy: -293.541398 where: bonds (distance) C4'-P energy: -56.776 bonds (distance) P-C4' energy: -49.748 flat angles C4'-P-C4' energy: -62.629 flat angles P-C4'-P energy: -45.378 tors. eta vs tors. theta energy: -79.011 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: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -926.358280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.358280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.358280 (E_RNA) where: Base-Base interactions energy: -635.124 where: short stacking energy: -302.454 Base-Backbone interact. energy: -0.737 local terms energy: -290.497692 where: bonds (distance) C4'-P energy: -52.576 bonds (distance) P-C4' energy: -47.311 flat angles C4'-P-C4' energy: -60.522 flat angles P-C4'-P energy: -43.926 tors. eta vs tors. theta energy: -86.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -852.994930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.994930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.994930 (E_RNA) where: Base-Base interactions energy: -596.220 where: short stacking energy: -242.370 Base-Backbone interact. energy: -1.908 local terms energy: -254.867022 where: bonds (distance) C4'-P energy: -51.994 bonds (distance) P-C4' energy: -50.928 flat angles C4'-P-C4' energy: -57.864 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -63.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -724.510351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.510351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.510351 (E_RNA) where: Base-Base interactions energy: -495.267 where: short stacking energy: -210.132 Base-Backbone interact. energy: -3.308 local terms energy: -225.936121 where: bonds (distance) C4'-P energy: -51.255 bonds (distance) P-C4' energy: -50.289 flat angles C4'-P-C4' energy: -60.152 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -791.683754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.683754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.683754 (E_RNA) where: Base-Base interactions energy: -559.110 where: short stacking energy: -240.930 Base-Backbone interact. energy: -0.105 local terms energy: -232.469127 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -38.081 flat angles C4'-P-C4' energy: -58.224 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -65.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -676.394572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.394572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.394572 (E_RNA) where: Base-Base interactions energy: -434.929 where: short stacking energy: -183.524 Base-Backbone interact. energy: -0.581 local terms energy: -240.884310 where: bonds (distance) C4'-P energy: -54.819 bonds (distance) P-C4' energy: -53.342 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -40.067 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -536.067742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.067742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.067742 (E_RNA) where: Base-Base interactions energy: -355.830 where: short stacking energy: -168.382 Base-Backbone interact. energy: -0.285 local terms energy: -179.952583 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -47.829 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -27.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -464.180498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.180498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.180498 (E_RNA) where: Base-Base interactions energy: -270.431 where: short stacking energy: -141.322 Base-Backbone interact. energy: -0.692 local terms energy: -193.056685 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -54.479 flat angles C4'-P-C4' energy: -48.750 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -17.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -313.886160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.886160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.886160 (E_RNA) where: Base-Base interactions energy: -153.447 where: short stacking energy: -83.087 Base-Backbone interact. energy: -0.900 local terms energy: -159.539126 where: bonds (distance) C4'-P energy: -45.877 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -46.558 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -0.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1002.819260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.819260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.819260 (E_RNA) where: Base-Base interactions energy: -720.956 where: short stacking energy: -292.700 Base-Backbone interact. energy: 1.287 local terms energy: -283.150258 where: bonds (distance) C4'-P energy: -49.079 bonds (distance) P-C4' energy: -52.195 flat angles C4'-P-C4' energy: -55.858 flat angles P-C4'-P energy: -39.480 tors. eta vs tors. theta energy: -86.539 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: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -941.939077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.939077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.939077 (E_RNA) where: Base-Base interactions energy: -645.397 where: short stacking energy: -282.024 Base-Backbone interact. energy: -0.319 local terms energy: -296.223125 where: bonds (distance) C4'-P energy: -58.530 bonds (distance) P-C4' energy: -52.852 flat angles C4'-P-C4' energy: -57.197 flat angles P-C4'-P energy: -47.038 tors. eta vs tors. theta energy: -80.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -902.121144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.121144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.121144 (E_RNA) where: Base-Base interactions energy: -620.644 where: short stacking energy: -288.731 Base-Backbone interact. energy: -0.143 local terms energy: -281.334241 where: bonds (distance) C4'-P energy: -52.989 bonds (distance) P-C4' energy: -55.810 flat angles C4'-P-C4' energy: -55.228 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -84.581 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: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -866.180332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.180332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.180332 (E_RNA) where: Base-Base interactions energy: -589.382 where: short stacking energy: -255.240 Base-Backbone interact. energy: -0.500 local terms energy: -276.298045 where: bonds (distance) C4'-P energy: -55.759 bonds (distance) P-C4' energy: -51.145 flat angles C4'-P-C4' energy: -63.575 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -77.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -832.365236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.365236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.365236 (E_RNA) where: Base-Base interactions energy: -587.090 where: short stacking energy: -253.673 Base-Backbone interact. energy: -0.489 local terms energy: -244.785742 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -42.967 tors. eta vs tors. theta energy: -63.531 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: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -723.835501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.835501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.835501 (E_RNA) where: Base-Base interactions energy: -501.409 where: short stacking energy: -211.359 Base-Backbone interact. energy: -1.126 local terms energy: -221.300905 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -56.967 flat angles C4'-P-C4' energy: -47.127 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -738.167432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.167432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.167432 (E_RNA) where: Base-Base interactions energy: -488.685 where: short stacking energy: -216.312 Base-Backbone interact. energy: 0.686 local terms energy: -250.167799 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -56.335 flat angles C4'-P-C4' energy: -52.334 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -59.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -536.533491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.533491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.533491 (E_RNA) where: Base-Base interactions energy: -341.679 where: short stacking energy: -178.402 Base-Backbone interact. energy: -1.521 local terms energy: -193.333367 where: bonds (distance) C4'-P energy: -40.315 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -38.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -502.166039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.166039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.166039 (E_RNA) where: Base-Base interactions energy: -330.153 where: short stacking energy: -152.452 Base-Backbone interact. energy: 0.866 local terms energy: -172.879437 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -37.974 flat angles C4'-P-C4' energy: -37.850 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -33.515 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: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -339.077021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.077021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.077021 (E_RNA) where: Base-Base interactions energy: -169.428 where: short stacking energy: -104.103 Base-Backbone interact. energy: -0.190 local terms energy: -169.459213 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -19.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1003.726151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.726151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.726151 (E_RNA) where: Base-Base interactions energy: -706.981 where: short stacking energy: -289.289 Base-Backbone interact. energy: -2.702 local terms energy: -294.042971 where: bonds (distance) C4'-P energy: -49.803 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -61.973 flat angles P-C4'-P energy: -45.112 tors. eta vs tors. theta energy: -90.105 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: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -955.257147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.257147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.257147 (E_RNA) where: Base-Base interactions energy: -660.486 where: short stacking energy: -272.941 Base-Backbone interact. energy: -1.421 local terms energy: -293.349522 where: bonds (distance) C4'-P energy: -58.547 bonds (distance) P-C4' energy: -55.731 flat angles C4'-P-C4' energy: -57.276 flat angles P-C4'-P energy: -39.906 tors. eta vs tors. theta energy: -81.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -901.779682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.779682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.779682 (E_RNA) where: Base-Base interactions energy: -619.950 where: short stacking energy: -286.115 Base-Backbone interact. energy: 0.505 local terms energy: -282.334724 where: bonds (distance) C4'-P energy: -56.094 bonds (distance) P-C4' energy: -52.907 flat angles C4'-P-C4' energy: -51.776 flat angles P-C4'-P energy: -41.124 tors. eta vs tors. theta energy: -80.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -867.110491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.110491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.110491 (E_RNA) where: Base-Base interactions energy: -601.401 where: short stacking energy: -267.941 Base-Backbone interact. energy: -0.933 local terms energy: -264.776146 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -58.881 flat angles C4'-P-C4' energy: -55.204 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -73.166 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: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -819.759403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.759403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.759403 (E_RNA) where: Base-Base interactions energy: -566.038 where: short stacking energy: -259.166 Base-Backbone interact. energy: -0.429 local terms energy: -253.292483 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -48.451 flat angles C4'-P-C4' energy: -58.948 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -67.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -734.963432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.963432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.963432 (E_RNA) where: Base-Base interactions energy: -504.510 where: short stacking energy: -211.941 Base-Backbone interact. energy: -0.602 local terms energy: -229.851976 where: bonds (distance) C4'-P energy: -51.861 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -54.055 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -732.894077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.894077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.894077 (E_RNA) where: Base-Base interactions energy: -492.198 where: short stacking energy: -193.894 Base-Backbone interact. energy: -0.822 local terms energy: -239.873692 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -54.791 flat angles C4'-P-C4' energy: -55.340 flat angles P-C4'-P energy: -35.421 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -534.637899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.637899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.637899 (E_RNA) where: Base-Base interactions energy: -332.231 where: short stacking energy: -165.312 Base-Backbone interact. energy: -0.116 local terms energy: -202.290320 where: bonds (distance) C4'-P energy: -50.959 bonds (distance) P-C4' energy: -49.718 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -29.508 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: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -540.782654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.782654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.782654 (E_RNA) where: Base-Base interactions energy: -370.914 where: short stacking energy: -175.854 Base-Backbone interact. energy: 0.103 local terms energy: -169.971416 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -36.268 tors. eta vs tors. theta energy: -28.864 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: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -344.332707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.332707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.332707 (E_RNA) where: Base-Base interactions energy: -180.301 where: short stacking energy: -106.740 Base-Backbone interact. energy: 1.287 local terms energy: -165.318758 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -14.362 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: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -965.710579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.710579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.710579 (E_RNA) where: Base-Base interactions energy: -661.248 where: short stacking energy: -281.208 Base-Backbone interact. energy: -0.385 local terms energy: -304.077236 where: bonds (distance) C4'-P energy: -54.641 bonds (distance) P-C4' energy: -48.583 flat angles C4'-P-C4' energy: -64.048 flat angles P-C4'-P energy: -49.646 tors. eta vs tors. theta energy: -87.159 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: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1000.994144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.994144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.994144 (E_RNA) where: Base-Base interactions energy: -702.234 where: short stacking energy: -291.398 Base-Backbone interact. energy: -0.139 local terms energy: -298.621411 where: bonds (distance) C4'-P energy: -49.697 bonds (distance) P-C4' energy: -59.402 flat angles C4'-P-C4' energy: -57.874 flat angles P-C4'-P energy: -45.658 tors. eta vs tors. theta energy: -85.991 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: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -911.112686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.112686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.112686 (E_RNA) where: Base-Base interactions energy: -634.955 where: short stacking energy: -290.067 Base-Backbone interact. energy: -0.602 local terms energy: -275.555122 where: bonds (distance) C4'-P energy: -48.591 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -54.392 flat angles P-C4'-P energy: -39.511 tors. eta vs tors. theta energy: -89.092 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: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -869.285009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.285009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.285009 (E_RNA) where: Base-Base interactions energy: -603.912 where: short stacking energy: -263.063 Base-Backbone interact. energy: -0.455 local terms energy: -264.917502 where: bonds (distance) C4'-P energy: -54.051 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -54.550 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -75.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -809.267708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.267708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.267708 (E_RNA) where: Base-Base interactions energy: -546.223 where: short stacking energy: -238.366 Base-Backbone interact. energy: -0.915 local terms energy: -262.129056 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -53.903 flat angles C4'-P-C4' energy: -53.618 flat angles P-C4'-P energy: -43.612 tors. eta vs tors. theta energy: -67.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -744.576062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.576062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.576062 (E_RNA) where: Base-Base interactions energy: -516.000 where: short stacking energy: -206.324 Base-Backbone interact. energy: -0.974 local terms energy: -227.602933 where: bonds (distance) C4'-P energy: -43.048 bonds (distance) P-C4' energy: -54.137 flat angles C4'-P-C4' energy: -47.125 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -52.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -692.599394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.599394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.599394 (E_RNA) where: Base-Base interactions energy: -471.181 where: short stacking energy: -212.128 Base-Backbone interact. energy: 3.024 local terms energy: -224.442343 where: bonds (distance) C4'-P energy: -52.544 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -540.443050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.443050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.443050 (E_RNA) where: Base-Base interactions energy: -344.189 where: short stacking energy: -168.639 Base-Backbone interact. energy: 0.877 local terms energy: -197.130129 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -49.273 flat angles P-C4'-P energy: -34.540 tors. eta vs tors. theta energy: -30.429 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: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -544.930650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.930650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.930650 (E_RNA) where: Base-Base interactions energy: -344.122 where: short stacking energy: -151.169 Base-Backbone interact. energy: -0.044 local terms energy: -200.763754 where: bonds (distance) C4'-P energy: -49.158 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -48.330 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -25.443 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: 378 Temperature: 1.350000 Total energy: -308.433323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.433323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.433323 (E_RNA) where: Base-Base interactions energy: -152.486 where: short stacking energy: -83.244 Base-Backbone interact. energy: 1.210 local terms energy: -157.157145 where: bonds (distance) C4'-P energy: -51.845 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: 2.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -956.627563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.627563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.627563 (E_RNA) where: Base-Base interactions energy: -666.685 where: short stacking energy: -284.817 Base-Backbone interact. energy: -3.318 local terms energy: -286.624059 where: bonds (distance) C4'-P energy: -49.265 bonds (distance) P-C4' energy: -53.985 flat angles C4'-P-C4' energy: -59.260 flat angles P-C4'-P energy: -41.799 tors. eta vs tors. theta energy: -82.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -983.117060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.117060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.117060 (E_RNA) where: Base-Base interactions energy: -692.888 where: short stacking energy: -285.957 Base-Backbone interact. energy: 0.526 local terms energy: -290.755393 where: bonds (distance) C4'-P energy: -49.029 bonds (distance) P-C4' energy: -56.368 flat angles C4'-P-C4' energy: -62.610 flat angles P-C4'-P energy: -42.437 tors. eta vs tors. theta energy: -80.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -938.354012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.354012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.354012 (E_RNA) where: Base-Base interactions energy: -641.572 where: short stacking energy: -299.648 Base-Backbone interact. energy: -0.321 local terms energy: -296.460556 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -55.101 flat angles C4'-P-C4' energy: -59.850 flat angles P-C4'-P energy: -48.736 tors. eta vs tors. theta energy: -84.649 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: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -872.160005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.160005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.160005 (E_RNA) where: Base-Base interactions energy: -602.942 where: short stacking energy: -255.730 Base-Backbone interact. energy: -0.761 local terms energy: -268.456603 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -51.173 flat angles C4'-P-C4' energy: -56.018 flat angles P-C4'-P energy: -38.633 tors. eta vs tors. theta energy: -82.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -816.881908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.881908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.881908 (E_RNA) where: Base-Base interactions energy: -561.715 where: short stacking energy: -245.793 Base-Backbone interact. energy: -0.228 local terms energy: -254.939123 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -55.117 flat angles C4'-P-C4' energy: -61.293 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -65.802 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: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -694.950986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.950986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.950986 (E_RNA) where: Base-Base interactions energy: -485.941 where: short stacking energy: -206.693 Base-Backbone interact. energy: 0.997 local terms energy: -210.006822 where: bonds (distance) C4'-P energy: -49.216 bonds (distance) P-C4' energy: -45.951 flat angles C4'-P-C4' energy: -48.129 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -45.454 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: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -731.321753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.321753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.321753 (E_RNA) where: Base-Base interactions energy: -508.642 where: short stacking energy: -213.727 Base-Backbone interact. energy: -0.137 local terms energy: -222.542842 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -56.537 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -576.354256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.354256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.354256 (E_RNA) where: Base-Base interactions energy: -363.075 where: short stacking energy: -173.889 Base-Backbone interact. energy: -0.278 local terms energy: -213.001341 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -49.812 flat angles P-C4'-P energy: -36.459 tors. eta vs tors. theta energy: -45.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -512.699895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.699895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.699895 (E_RNA) where: Base-Base interactions energy: -316.672 where: short stacking energy: -144.445 Base-Backbone interact. energy: -1.139 local terms energy: -194.888877 where: bonds (distance) C4'-P energy: -48.498 bonds (distance) P-C4' energy: -50.980 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -25.171 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: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -317.080820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.080820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.080820 (E_RNA) where: Base-Base interactions energy: -172.300 where: short stacking energy: -106.548 Base-Backbone interact. energy: -1.020 local terms energy: -143.760150 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: 2.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1011.475682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.475682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.475682 (E_RNA) where: Base-Base interactions energy: -713.521 where: short stacking energy: -302.160 Base-Backbone interact. energy: -2.083 local terms energy: -295.872240 where: bonds (distance) C4'-P energy: -51.322 bonds (distance) P-C4' energy: -58.560 flat angles C4'-P-C4' energy: -57.609 flat angles P-C4'-P energy: -45.813 tors. eta vs tors. theta energy: -82.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -950.885763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.885763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.885763 (E_RNA) where: Base-Base interactions energy: -652.945 where: short stacking energy: -289.147 Base-Backbone interact. energy: -1.040 local terms energy: -296.900670 where: bonds (distance) C4'-P energy: -53.993 bonds (distance) P-C4' energy: -58.038 flat angles C4'-P-C4' energy: -56.257 flat angles P-C4'-P energy: -42.411 tors. eta vs tors. theta energy: -86.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -900.505883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.505883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.505883 (E_RNA) where: Base-Base interactions energy: -599.669 where: short stacking energy: -274.664 Base-Backbone interact. energy: -0.287 local terms energy: -300.550127 where: bonds (distance) C4'-P energy: -57.105 bonds (distance) P-C4' energy: -54.660 flat angles C4'-P-C4' energy: -64.651 flat angles P-C4'-P energy: -42.605 tors. eta vs tors. theta energy: -81.529 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: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -863.197097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.197097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.197097 (E_RNA) where: Base-Base interactions energy: -607.402 where: short stacking energy: -266.506 Base-Backbone interact. energy: -2.177 local terms energy: -253.618524 where: bonds (distance) C4'-P energy: -49.692 bonds (distance) P-C4' energy: -50.447 flat angles C4'-P-C4' energy: -51.638 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -68.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -808.086180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.086180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.086180 (E_RNA) where: Base-Base interactions energy: -562.116 where: short stacking energy: -247.189 Base-Backbone interact. energy: -1.209 local terms energy: -244.760723 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -57.009 flat angles C4'-P-C4' energy: -51.418 flat angles P-C4'-P energy: -40.160 tors. eta vs tors. theta energy: -55.612 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: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -723.802055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.802055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.802055 (E_RNA) where: Base-Base interactions energy: -504.404 where: short stacking energy: -222.567 Base-Backbone interact. energy: 3.989 local terms energy: -223.387133 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -52.300 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -752.311515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.311515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.311515 (E_RNA) where: Base-Base interactions energy: -524.739 where: short stacking energy: -211.467 Base-Backbone interact. energy: -1.806 local terms energy: -225.766959 where: bonds (distance) C4'-P energy: -48.382 bonds (distance) P-C4' energy: -53.557 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -599.258128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.258128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.258128 (E_RNA) where: Base-Base interactions energy: -388.327 where: short stacking energy: -185.839 Base-Backbone interact. energy: -0.825 local terms energy: -210.105622 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -49.055 flat angles C4'-P-C4' energy: -53.025 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -42.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -502.463024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.463024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.463024 (E_RNA) where: Base-Base interactions energy: -326.885 where: short stacking energy: -153.576 Base-Backbone interact. energy: -1.226 local terms energy: -174.351958 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -24.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -338.358751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.358751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.358751 (E_RNA) where: Base-Base interactions energy: -189.770 where: short stacking energy: -117.367 Base-Backbone interact. energy: -0.903 local terms energy: -147.685629 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -36.948 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -30.441 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: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1006.309774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.309774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.309774 (E_RNA) where: Base-Base interactions energy: -717.297 where: short stacking energy: -305.516 Base-Backbone interact. energy: -1.832 local terms energy: -287.180445 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -52.803 flat angles C4'-P-C4' energy: -62.170 flat angles P-C4'-P energy: -43.719 tors. eta vs tors. theta energy: -86.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -933.109884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.109884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.109884 (E_RNA) where: Base-Base interactions energy: -649.657 where: short stacking energy: -275.402 Base-Backbone interact. energy: -1.089 local terms energy: -282.364166 where: bonds (distance) C4'-P energy: -52.566 bonds (distance) P-C4' energy: -54.440 flat angles C4'-P-C4' energy: -60.565 flat angles P-C4'-P energy: -34.579 tors. eta vs tors. theta energy: -80.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -910.819200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.819200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.819200 (E_RNA) where: Base-Base interactions energy: -626.027 where: short stacking energy: -298.172 Base-Backbone interact. energy: -0.474 local terms energy: -284.318289 where: bonds (distance) C4'-P energy: -54.941 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -59.136 flat angles P-C4'-P energy: -37.127 tors. eta vs tors. theta energy: -85.514 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: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -882.396479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.396479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.396479 (E_RNA) where: Base-Base interactions energy: -609.998 where: short stacking energy: -264.884 Base-Backbone interact. energy: 1.165 local terms energy: -273.563274 where: bonds (distance) C4'-P energy: -56.833 bonds (distance) P-C4' energy: -46.621 flat angles C4'-P-C4' energy: -51.814 flat angles P-C4'-P energy: -40.413 tors. eta vs tors. theta energy: -77.881 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: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -809.296601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.296601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.296601 (E_RNA) where: Base-Base interactions energy: -544.934 where: short stacking energy: -250.765 Base-Backbone interact. energy: -0.905 local terms energy: -263.457823 where: bonds (distance) C4'-P energy: -46.978 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -63.941 flat angles P-C4'-P energy: -39.299 tors. eta vs tors. theta energy: -66.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -813.333464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.333464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.333464 (E_RNA) where: Base-Base interactions energy: -589.782 where: short stacking energy: -214.586 Base-Backbone interact. energy: -1.150 local terms energy: -222.401748 where: bonds (distance) C4'-P energy: -46.545 bonds (distance) P-C4' energy: -48.639 flat angles C4'-P-C4' energy: -52.561 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -49.791 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: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -737.903326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.903326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.903326 (E_RNA) where: Base-Base interactions energy: -491.214 where: short stacking energy: -199.527 Base-Backbone interact. energy: -2.368 local terms energy: -244.321717 where: bonds (distance) C4'-P energy: -47.368 bonds (distance) P-C4' energy: -57.180 flat angles C4'-P-C4' energy: -55.680 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -553.527777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.527777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.527777 (E_RNA) where: Base-Base interactions energy: -355.751 where: short stacking energy: -152.291 Base-Backbone interact. energy: -0.416 local terms energy: -197.360999 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -55.362 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -516.003440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.003440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.003440 (E_RNA) where: Base-Base interactions energy: -318.328 where: short stacking energy: -158.126 Base-Backbone interact. energy: -0.909 local terms energy: -196.767184 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -48.980 flat angles C4'-P-C4' energy: -47.158 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -29.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -335.461910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.461910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.461910 (E_RNA) where: Base-Base interactions energy: -175.349 where: short stacking energy: -102.245 Base-Backbone interact. energy: 2.550 local terms energy: -162.662307 where: bonds (distance) C4'-P energy: -49.738 bonds (distance) P-C4' energy: -47.947 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -13.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1007.058043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.058043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.058043 (E_RNA) where: Base-Base interactions energy: -703.023 where: short stacking energy: -296.496 Base-Backbone interact. energy: 0.448 local terms energy: -304.482778 where: bonds (distance) C4'-P energy: -58.601 bonds (distance) P-C4' energy: -60.574 flat angles C4'-P-C4' energy: -61.274 flat angles P-C4'-P energy: -42.577 tors. eta vs tors. theta energy: -81.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -927.235545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.235545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.235545 (E_RNA) where: Base-Base interactions energy: -661.021 where: short stacking energy: -282.065 Base-Backbone interact. energy: -1.862 local terms energy: -264.351863 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -48.281 flat angles C4'-P-C4' energy: -60.728 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -78.074 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: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -922.185635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.185635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.185635 (E_RNA) where: Base-Base interactions energy: -634.027 where: short stacking energy: -296.346 Base-Backbone interact. energy: -0.234 local terms energy: -287.925068 where: bonds (distance) C4'-P energy: -53.459 bonds (distance) P-C4' energy: -54.454 flat angles C4'-P-C4' energy: -55.522 flat angles P-C4'-P energy: -43.178 tors. eta vs tors. theta energy: -81.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -854.564963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.564963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.564963 (E_RNA) where: Base-Base interactions energy: -589.519 where: short stacking energy: -245.746 Base-Backbone interact. energy: -1.980 local terms energy: -263.066454 where: bonds (distance) C4'-P energy: -46.140 bonds (distance) P-C4' energy: -51.919 flat angles C4'-P-C4' energy: -59.804 flat angles P-C4'-P energy: -38.593 tors. eta vs tors. theta energy: -66.609 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: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -796.090284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.090284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.090284 (E_RNA) where: Base-Base interactions energy: -560.156 where: short stacking energy: -225.587 Base-Backbone interact. energy: -1.451 local terms energy: -234.483607 where: bonds (distance) C4'-P energy: -54.500 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -48.490 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -54.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -793.681156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.681156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.681156 (E_RNA) where: Base-Base interactions energy: -534.629 where: short stacking energy: -251.755 Base-Backbone interact. energy: -0.883 local terms energy: -258.169192 where: bonds (distance) C4'-P energy: -50.904 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -55.168 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -76.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -705.519235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.519235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.519235 (E_RNA) where: Base-Base interactions energy: -484.007 where: short stacking energy: -209.887 Base-Backbone interact. energy: 1.620 local terms energy: -223.131832 where: bonds (distance) C4'-P energy: -45.938 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -39.333 tors. eta vs tors. theta energy: -58.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -540.727386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.727386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.727386 (E_RNA) where: Base-Base interactions energy: -341.608 where: short stacking energy: -160.404 Base-Backbone interact. energy: -2.577 local terms energy: -196.542599 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -50.778 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -30.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -527.179944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.179944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.179944 (E_RNA) where: Base-Base interactions energy: -322.358 where: short stacking energy: -159.175 Base-Backbone interact. energy: -1.650 local terms energy: -203.171563 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -53.095 flat angles C4'-P-C4' energy: -40.449 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -322.198041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.198041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.198041 (E_RNA) where: Base-Base interactions energy: -163.743 where: short stacking energy: -88.169 Base-Backbone interact. energy: -1.283 local terms energy: -157.172353 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -7.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1001.977851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.977851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.977851 (E_RNA) where: Base-Base interactions energy: -705.506 where: short stacking energy: -301.834 Base-Backbone interact. energy: -1.106 local terms energy: -295.365116 where: bonds (distance) C4'-P energy: -57.299 bonds (distance) P-C4' energy: -58.139 flat angles C4'-P-C4' energy: -60.533 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -84.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -935.762247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.762247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.762247 (E_RNA) where: Base-Base interactions energy: -639.356 where: short stacking energy: -290.000 Base-Backbone interact. energy: -1.512 local terms energy: -294.893855 where: bonds (distance) C4'-P energy: -50.356 bonds (distance) P-C4' energy: -58.633 flat angles C4'-P-C4' energy: -56.043 flat angles P-C4'-P energy: -48.014 tors. eta vs tors. theta energy: -81.848 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: 383 Temperature: 1.000000 Total energy: -897.046331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.046331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.046331 (E_RNA) where: Base-Base interactions energy: -623.137 where: short stacking energy: -260.600 Base-Backbone interact. energy: -2.227 local terms energy: -271.682614 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -51.922 flat angles C4'-P-C4' energy: -61.980 flat angles P-C4'-P energy: -42.483 tors. eta vs tors. theta energy: -70.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -857.096441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.096441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.096441 (E_RNA) where: Base-Base interactions energy: -601.255 where: short stacking energy: -255.570 Base-Backbone interact. energy: -3.195 local terms energy: -252.646094 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -56.979 flat angles P-C4'-P energy: -32.510 tors. eta vs tors. theta energy: -72.404 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: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -795.445398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.445398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.445398 (E_RNA) where: Base-Base interactions energy: -541.080 where: short stacking energy: -223.139 Base-Backbone interact. energy: 1.109 local terms energy: -255.474886 where: bonds (distance) C4'-P energy: -48.204 bonds (distance) P-C4' energy: -55.906 flat angles C4'-P-C4' energy: -56.897 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: -58.849 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: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -802.513481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.513481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.513481 (E_RNA) where: Base-Base interactions energy: -544.523 where: short stacking energy: -244.509 Base-Backbone interact. energy: -1.457 local terms energy: -256.532679 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -52.828 flat angles C4'-P-C4' energy: -50.801 flat angles P-C4'-P energy: -36.335 tors. eta vs tors. theta energy: -71.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -667.443311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.443311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.443311 (E_RNA) where: Base-Base interactions energy: -432.561 where: short stacking energy: -172.742 Base-Backbone interact. energy: -2.763 local terms energy: -232.119272 where: bonds (distance) C4'-P energy: -53.365 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -51.586 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -548.382933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.382933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.382933 (E_RNA) where: Base-Base interactions energy: -354.732 where: short stacking energy: -169.888 Base-Backbone interact. energy: -0.575 local terms energy: -193.075402 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -54.583 flat angles C4'-P-C4' energy: -55.032 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -29.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -441.452144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.452144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.452144 (E_RNA) where: Base-Base interactions energy: -271.060 where: short stacking energy: -146.039 Base-Backbone interact. energy: -0.394 local terms energy: -169.997823 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -49.244 flat angles P-C4'-P energy: -24.803 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: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -316.694002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.694002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.694002 (E_RNA) where: Base-Base interactions energy: -156.330 where: short stacking energy: -86.910 Base-Backbone interact. energy: -0.937 local terms energy: -159.427155 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -52.992 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: 3.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1001.616681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.616681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.616681 (E_RNA) where: Base-Base interactions energy: -703.501 where: short stacking energy: -295.944 Base-Backbone interact. energy: -0.437 local terms energy: -297.678463 where: bonds (distance) C4'-P energy: -53.521 bonds (distance) P-C4' energy: -56.027 flat angles C4'-P-C4' energy: -60.603 flat angles P-C4'-P energy: -46.852 tors. eta vs tors. theta energy: -80.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -919.698266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.698266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.698266 (E_RNA) where: Base-Base interactions energy: -644.093 where: short stacking energy: -284.460 Base-Backbone interact. energy: 0.720 local terms energy: -276.325472 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -55.886 flat angles C4'-P-C4' energy: -59.036 flat angles P-C4'-P energy: -40.016 tors. eta vs tors. theta energy: -82.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -881.193296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.193296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.193296 (E_RNA) where: Base-Base interactions energy: -620.455 where: short stacking energy: -266.902 Base-Backbone interact. energy: 0.578 local terms energy: -261.316030 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -49.948 flat angles C4'-P-C4' energy: -53.429 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -79.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -854.131423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.131423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.131423 (E_RNA) where: Base-Base interactions energy: -589.467 where: short stacking energy: -256.987 Base-Backbone interact. energy: -0.882 local terms energy: -263.782739 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -54.246 flat angles C4'-P-C4' energy: -60.446 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -69.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -820.584753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.584753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.584753 (E_RNA) where: Base-Base interactions energy: -571.197 where: short stacking energy: -247.382 Base-Backbone interact. energy: -1.074 local terms energy: -248.313864 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -35.729 flat angles C4'-P-C4' energy: -59.228 flat angles P-C4'-P energy: -37.389 tors. eta vs tors. theta energy: -72.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -768.022839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.022839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.022839 (E_RNA) where: Base-Base interactions energy: -540.833 where: short stacking energy: -227.238 Base-Backbone interact. energy: -0.591 local terms energy: -226.599389 where: bonds (distance) C4'-P energy: -52.399 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -53.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -657.208944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.208944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.208944 (E_RNA) where: Base-Base interactions energy: -430.963 where: short stacking energy: -191.072 Base-Backbone interact. energy: -0.089 local terms energy: -226.156812 where: bonds (distance) C4'-P energy: -45.642 bonds (distance) P-C4' energy: -55.186 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -548.788802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.788802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.788802 (E_RNA) where: Base-Base interactions energy: -366.892 where: short stacking energy: -172.398 Base-Backbone interact. energy: -1.067 local terms energy: -180.829644 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -49.600 flat angles C4'-P-C4' energy: -40.072 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -506.338505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.338505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.338505 (E_RNA) where: Base-Base interactions energy: -300.101 where: short stacking energy: -145.323 Base-Backbone interact. energy: -0.812 local terms energy: -205.425631 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -47.711 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -28.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -319.383120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.383120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.383120 (E_RNA) where: Base-Base interactions energy: -155.690 where: short stacking energy: -88.726 Base-Backbone interact. energy: -1.336 local terms energy: -162.357966 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -52.560 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -0.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1010.759088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.759088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.759088 (E_RNA) where: Base-Base interactions energy: -708.629 where: short stacking energy: -285.385 Base-Backbone interact. energy: -1.227 local terms energy: -300.902969 where: bonds (distance) C4'-P energy: -55.439 bonds (distance) P-C4' energy: -56.682 flat angles C4'-P-C4' energy: -58.095 flat angles P-C4'-P energy: -46.022 tors. eta vs tors. theta energy: -84.665 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: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -931.640934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.640934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.640934 (E_RNA) where: Base-Base interactions energy: -641.199 where: short stacking energy: -283.376 Base-Backbone interact. energy: -1.430 local terms energy: -289.012112 where: bonds (distance) C4'-P energy: -50.826 bonds (distance) P-C4' energy: -54.184 flat angles C4'-P-C4' energy: -60.136 flat angles P-C4'-P energy: -44.628 tors. eta vs tors. theta energy: -79.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -907.243347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.243347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.243347 (E_RNA) where: Base-Base interactions energy: -630.406 where: short stacking energy: -269.109 Base-Backbone interact. energy: 0.493 local terms energy: -277.330590 where: bonds (distance) C4'-P energy: -53.822 bonds (distance) P-C4' energy: -53.100 flat angles C4'-P-C4' energy: -55.851 flat angles P-C4'-P energy: -37.357 tors. eta vs tors. theta energy: -77.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -857.874561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.874561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.874561 (E_RNA) where: Base-Base interactions energy: -588.594 where: short stacking energy: -256.608 Base-Backbone interact. energy: -1.623 local terms energy: -267.657765 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -51.461 flat angles C4'-P-C4' energy: -57.850 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -79.368 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: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -812.039719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.039719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.039719 (E_RNA) where: Base-Base interactions energy: -542.691 where: short stacking energy: -249.140 Base-Backbone interact. energy: -0.400 local terms energy: -268.947915 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -57.065 flat angles C4'-P-C4' energy: -57.742 flat angles P-C4'-P energy: -34.836 tors. eta vs tors. theta energy: -76.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -796.006080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.006080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.006080 (E_RNA) where: Base-Base interactions energy: -550.902 where: short stacking energy: -222.106 Base-Backbone interact. energy: -0.001 local terms energy: -245.103702 where: bonds (distance) C4'-P energy: -47.841 bonds (distance) P-C4' energy: -56.687 flat angles C4'-P-C4' energy: -52.483 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -53.173 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: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -698.724178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.724178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.724178 (E_RNA) where: Base-Base interactions energy: -463.374 where: short stacking energy: -229.319 Base-Backbone interact. energy: 0.634 local terms energy: -235.984080 where: bonds (distance) C4'-P energy: -54.381 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -37.572 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -595.072060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.072060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.072060 (E_RNA) where: Base-Base interactions energy: -395.977 where: short stacking energy: -173.837 Base-Backbone interact. energy: 1.565 local terms energy: -200.660223 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -48.970 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -39.052 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: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -493.327477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.327477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.327477 (E_RNA) where: Base-Base interactions energy: -302.652 where: short stacking energy: -130.802 Base-Backbone interact. energy: 0.842 local terms energy: -191.517422 where: bonds (distance) C4'-P energy: -47.941 bonds (distance) P-C4' energy: -57.873 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -19.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -311.824882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.824882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.824882 (E_RNA) where: Base-Base interactions energy: -161.661 where: short stacking energy: -99.071 Base-Backbone interact. energy: 3.412 local terms energy: -153.575872 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -47.376 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: 4.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -999.194929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.194929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.194929 (E_RNA) where: Base-Base interactions energy: -709.060 where: short stacking energy: -285.585 Base-Backbone interact. energy: 2.710 local terms energy: -292.844486 where: bonds (distance) C4'-P energy: -49.643 bonds (distance) P-C4' energy: -56.178 flat angles C4'-P-C4' energy: -66.585 flat angles P-C4'-P energy: -37.855 tors. eta vs tors. theta energy: -82.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -939.589793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.589793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.589793 (E_RNA) where: Base-Base interactions energy: -657.979 where: short stacking energy: -277.320 Base-Backbone interact. energy: -1.883 local terms energy: -279.727654 where: bonds (distance) C4'-P energy: -58.787 bonds (distance) P-C4' energy: -47.966 flat angles C4'-P-C4' energy: -56.685 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -79.601 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: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -899.317928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.317928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.317928 (E_RNA) where: Base-Base interactions energy: -618.860 where: short stacking energy: -273.669 Base-Backbone interact. energy: -2.924 local terms energy: -277.534491 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -54.022 flat angles C4'-P-C4' energy: -55.215 flat angles P-C4'-P energy: -52.195 tors. eta vs tors. theta energy: -78.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -874.735254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.735254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.735254 (E_RNA) where: Base-Base interactions energy: -602.425 where: short stacking energy: -256.867 Base-Backbone interact. energy: -0.605 local terms energy: -271.705194 where: bonds (distance) C4'-P energy: -47.678 bonds (distance) P-C4' energy: -53.037 flat angles C4'-P-C4' energy: -63.747 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -72.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -818.594695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.594695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.594695 (E_RNA) where: Base-Base interactions energy: -555.492 where: short stacking energy: -262.408 Base-Backbone interact. energy: -1.098 local terms energy: -262.004349 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -55.481 flat angles C4'-P-C4' energy: -53.724 flat angles P-C4'-P energy: -38.850 tors. eta vs tors. theta energy: -70.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -778.968988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.968988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.968988 (E_RNA) where: Base-Base interactions energy: -545.966 where: short stacking energy: -221.730 Base-Backbone interact. energy: -1.418 local terms energy: -231.585114 where: bonds (distance) C4'-P energy: -55.199 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -51.627 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -54.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -647.504874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.504874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.504874 (E_RNA) where: Base-Base interactions energy: -440.762 where: short stacking energy: -212.690 Base-Backbone interact. energy: 0.014 local terms energy: -206.757496 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -49.404 flat angles C4'-P-C4' energy: -46.343 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -570.154750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.154750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.154750 (E_RNA) where: Base-Base interactions energy: -372.853 where: short stacking energy: -155.510 Base-Backbone interact. energy: -1.668 local terms energy: -195.633029 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -51.705 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -28.541 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: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -516.343248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.343248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.343248 (E_RNA) where: Base-Base interactions energy: -331.455 where: short stacking energy: -162.451 Base-Backbone interact. energy: -2.040 local terms energy: -182.848049 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -42.485 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -29.159 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: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -307.170828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.170828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.170828 (E_RNA) where: Base-Base interactions energy: -170.417 where: short stacking energy: -78.054 Base-Backbone interact. energy: -1.142 local terms energy: -135.611934 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -52.978 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: 15.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1001.488791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.488791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.488791 (E_RNA) where: Base-Base interactions energy: -714.778 where: short stacking energy: -298.216 Base-Backbone interact. energy: -2.137 local terms energy: -284.573780 where: bonds (distance) C4'-P energy: -55.366 bonds (distance) P-C4' energy: -46.751 flat angles C4'-P-C4' energy: -58.027 flat angles P-C4'-P energy: -43.173 tors. eta vs tors. theta energy: -81.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -921.110508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.110508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.110508 (E_RNA) where: Base-Base interactions energy: -620.190 where: short stacking energy: -276.891 Base-Backbone interact. energy: -0.752 local terms energy: -300.168541 where: bonds (distance) C4'-P energy: -56.296 bonds (distance) P-C4' energy: -57.206 flat angles C4'-P-C4' energy: -58.398 flat angles P-C4'-P energy: -47.911 tors. eta vs tors. theta energy: -80.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -900.884912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.884912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.884912 (E_RNA) where: Base-Base interactions energy: -620.201 where: short stacking energy: -265.902 Base-Backbone interact. energy: -1.208 local terms energy: -279.476162 where: bonds (distance) C4'-P energy: -45.254 bonds (distance) P-C4' energy: -47.947 flat angles C4'-P-C4' energy: -56.675 flat angles P-C4'-P energy: -47.778 tors. eta vs tors. theta energy: -81.822 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: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -839.292585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.292585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.292585 (E_RNA) where: Base-Base interactions energy: -568.046 where: short stacking energy: -261.390 Base-Backbone interact. energy: -0.193 local terms energy: -271.054110 where: bonds (distance) C4'-P energy: -51.485 bonds (distance) P-C4' energy: -51.599 flat angles C4'-P-C4' energy: -60.293 flat angles P-C4'-P energy: -39.144 tors. eta vs tors. theta energy: -68.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -850.404955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.404955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.404955 (E_RNA) where: Base-Base interactions energy: -590.177 where: short stacking energy: -247.415 Base-Backbone interact. energy: -1.581 local terms energy: -258.646938 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -47.175 flat angles C4'-P-C4' energy: -62.253 flat angles P-C4'-P energy: -37.955 tors. eta vs tors. theta energy: -67.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -751.095374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.095374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.095374 (E_RNA) where: Base-Base interactions energy: -512.504 where: short stacking energy: -220.334 Base-Backbone interact. energy: 1.815 local terms energy: -240.406293 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -56.929 flat angles C4'-P-C4' energy: -53.974 flat angles P-C4'-P energy: -36.479 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -669.458150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.458150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.458150 (E_RNA) where: Base-Base interactions energy: -433.858 where: short stacking energy: -188.084 Base-Backbone interact. energy: 2.004 local terms energy: -237.604288 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -59.431 flat angles C4'-P-C4' energy: -58.466 flat angles P-C4'-P energy: -32.562 tors. eta vs tors. theta energy: -43.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -553.286378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.286378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.286378 (E_RNA) where: Base-Base interactions energy: -348.859 where: short stacking energy: -167.243 Base-Backbone interact. energy: -2.449 local terms energy: -201.978940 where: bonds (distance) C4'-P energy: -37.747 bonds (distance) P-C4' energy: -47.690 flat angles C4'-P-C4' energy: -53.736 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -29.743 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: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -577.284992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.284992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.284992 (E_RNA) where: Base-Base interactions energy: -368.468 where: short stacking energy: -168.305 Base-Backbone interact. energy: -0.734 local terms energy: -208.082467 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -52.401 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -44.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -323.447955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.447955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.447955 (E_RNA) where: Base-Base interactions energy: -185.075 where: short stacking energy: -115.615 Base-Backbone interact. energy: 0.327 local terms energy: -138.700107 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -23.795 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: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1000.617534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.617534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.617534 (E_RNA) where: Base-Base interactions energy: -702.798 where: short stacking energy: -290.908 Base-Backbone interact. energy: -0.546 local terms energy: -297.273475 where: bonds (distance) C4'-P energy: -54.797 bonds (distance) P-C4' energy: -55.712 flat angles C4'-P-C4' energy: -62.824 flat angles P-C4'-P energy: -40.960 tors. eta vs tors. theta energy: -82.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -935.702148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.702148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.702148 (E_RNA) where: Base-Base interactions energy: -647.012 where: short stacking energy: -290.925 Base-Backbone interact. energy: -0.065 local terms energy: -288.624854 where: bonds (distance) C4'-P energy: -53.404 bonds (distance) P-C4' energy: -58.491 flat angles C4'-P-C4' energy: -58.641 flat angles P-C4'-P energy: -37.623 tors. eta vs tors. theta energy: -80.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -900.490457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.490457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.490457 (E_RNA) where: Base-Base interactions energy: -618.259 where: short stacking energy: -256.078 Base-Backbone interact. energy: -0.067 local terms energy: -282.163911 where: bonds (distance) C4'-P energy: -60.504 bonds (distance) P-C4' energy: -49.906 flat angles C4'-P-C4' energy: -54.477 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -82.195 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: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -864.249021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.249021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.249021 (E_RNA) where: Base-Base interactions energy: -589.157 where: short stacking energy: -257.859 Base-Backbone interact. energy: -0.183 local terms energy: -274.908416 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -55.702 flat angles C4'-P-C4' energy: -57.054 flat angles P-C4'-P energy: -42.995 tors. eta vs tors. theta energy: -75.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -814.286784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.286784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.286784 (E_RNA) where: Base-Base interactions energy: -578.332 where: short stacking energy: -239.367 Base-Backbone interact. energy: -1.150 local terms energy: -234.805182 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -49.764 flat angles C4'-P-C4' energy: -59.678 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -62.084 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: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -748.668249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.668249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.668249 (E_RNA) where: Base-Base interactions energy: -529.147 where: short stacking energy: -213.179 Base-Backbone interact. energy: 0.708 local terms energy: -220.229072 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -51.104 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -719.513297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.513297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.513297 (E_RNA) where: Base-Base interactions energy: -473.205 where: short stacking energy: -206.736 Base-Backbone interact. energy: -2.071 local terms energy: -244.237262 where: bonds (distance) C4'-P energy: -51.965 bonds (distance) P-C4' energy: -48.951 flat angles C4'-P-C4' energy: -54.687 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -54.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -518.615381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.615381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.615381 (E_RNA) where: Base-Base interactions energy: -333.992 where: short stacking energy: -152.967 Base-Backbone interact. energy: -0.879 local terms energy: -183.744487 where: bonds (distance) C4'-P energy: -52.701 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -29.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -537.436950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.436950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.436950 (E_RNA) where: Base-Base interactions energy: -339.431 where: short stacking energy: -139.706 Base-Backbone interact. energy: 0.953 local terms energy: -198.958778 where: bonds (distance) C4'-P energy: -53.307 bonds (distance) P-C4' energy: -49.074 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -23.774 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: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -317.432147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.432147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.432147 (E_RNA) where: Base-Base interactions energy: -159.568 where: short stacking energy: -102.206 Base-Backbone interact. energy: 1.459 local terms energy: -159.323120 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -57.236 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -0.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1012.657754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.657754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.657754 (E_RNA) where: Base-Base interactions energy: -706.494 where: short stacking energy: -292.676 Base-Backbone interact. energy: -2.393 local terms energy: -303.770522 where: bonds (distance) C4'-P energy: -52.054 bonds (distance) P-C4' energy: -57.222 flat angles C4'-P-C4' energy: -62.940 flat angles P-C4'-P energy: -49.143 tors. eta vs tors. theta energy: -82.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -903.205948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.205948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.205948 (E_RNA) where: Base-Base interactions energy: -624.188 where: short stacking energy: -271.156 Base-Backbone interact. energy: 0.102 local terms energy: -279.119933 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -56.252 flat angles C4'-P-C4' energy: -59.388 flat angles P-C4'-P energy: -42.371 tors. eta vs tors. theta energy: -78.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -936.472998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.472998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.472998 (E_RNA) where: Base-Base interactions energy: -639.912 where: short stacking energy: -272.106 Base-Backbone interact. energy: -1.309 local terms energy: -295.251494 where: bonds (distance) C4'-P energy: -48.922 bonds (distance) P-C4' energy: -56.009 flat angles C4'-P-C4' energy: -62.891 flat angles P-C4'-P energy: -47.584 tors. eta vs tors. theta energy: -79.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -854.685342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.685342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.685342 (E_RNA) where: Base-Base interactions energy: -585.642 where: short stacking energy: -262.540 Base-Backbone interact. energy: -0.456 local terms energy: -268.587212 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -57.792 flat angles C4'-P-C4' energy: -51.815 flat angles P-C4'-P energy: -40.406 tors. eta vs tors. theta energy: -73.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -830.277285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.277285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.277285 (E_RNA) where: Base-Base interactions energy: -582.620 where: short stacking energy: -238.769 Base-Backbone interact. energy: -2.030 local terms energy: -245.627025 where: bonds (distance) C4'-P energy: -39.453 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -55.711 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -70.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -756.687086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.687086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.687086 (E_RNA) where: Base-Base interactions energy: -519.494 where: short stacking energy: -215.191 Base-Backbone interact. energy: -0.743 local terms energy: -236.450139 where: bonds (distance) C4'-P energy: -50.131 bonds (distance) P-C4' energy: -57.117 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -46.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -663.180641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.180641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.180641 (E_RNA) where: Base-Base interactions energy: -458.698 where: short stacking energy: -204.365 Base-Backbone interact. energy: -0.578 local terms energy: -203.904956 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -624.288650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.288650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.288650 (E_RNA) where: Base-Base interactions energy: -432.951 where: short stacking energy: -193.892 Base-Backbone interact. energy: 2.033 local terms energy: -193.370799 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -48.519 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -44.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -477.275036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.275036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.275036 (E_RNA) where: Base-Base interactions energy: -299.437 where: short stacking energy: -156.704 Base-Backbone interact. energy: -0.883 local terms energy: -176.954503 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -38.394 flat angles C4'-P-C4' energy: -43.606 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -26.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -320.932566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.932566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.932566 (E_RNA) where: Base-Base interactions energy: -162.573 where: short stacking energy: -98.292 Base-Backbone interact. energy: -0.793 local terms energy: -157.566974 where: bonds (distance) C4'-P energy: -48.043 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -44.826 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -1.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -994.878843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.878843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.878843 (E_RNA) where: Base-Base interactions energy: -712.073 where: short stacking energy: -298.032 Base-Backbone interact. energy: -2.003 local terms energy: -280.802948 where: bonds (distance) C4'-P energy: -48.700 bonds (distance) P-C4' energy: -51.833 flat angles C4'-P-C4' energy: -55.274 flat angles P-C4'-P energy: -43.757 tors. eta vs tors. theta energy: -81.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -910.558277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.558277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.558277 (E_RNA) where: Base-Base interactions energy: -629.576 where: short stacking energy: -279.290 Base-Backbone interact. energy: -2.390 local terms energy: -278.592540 where: bonds (distance) C4'-P energy: -47.250 bonds (distance) P-C4' energy: -54.099 flat angles C4'-P-C4' energy: -55.997 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -87.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -929.937384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.937384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.937384 (E_RNA) where: Base-Base interactions energy: -631.280 where: short stacking energy: -274.882 Base-Backbone interact. energy: -2.328 local terms energy: -296.329116 where: bonds (distance) C4'-P energy: -54.050 bonds (distance) P-C4' energy: -51.523 flat angles C4'-P-C4' energy: -60.802 flat angles P-C4'-P energy: -44.046 tors. eta vs tors. theta energy: -85.907 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: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -866.715910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.715910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.715910 (E_RNA) where: Base-Base interactions energy: -592.334 where: short stacking energy: -285.460 Base-Backbone interact. energy: -1.370 local terms energy: -273.011461 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -54.848 flat angles C4'-P-C4' energy: -57.021 flat angles P-C4'-P energy: -39.939 tors. eta vs tors. theta energy: -76.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -833.757784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.757784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.757784 (E_RNA) where: Base-Base interactions energy: -580.549 where: short stacking energy: -240.735 Base-Backbone interact. energy: -1.693 local terms energy: -251.516066 where: bonds (distance) C4'-P energy: -51.736 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -56.626 flat angles P-C4'-P energy: -34.991 tors. eta vs tors. theta energy: -64.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -761.097650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.097650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.097650 (E_RNA) where: Base-Base interactions energy: -525.722 where: short stacking energy: -216.950 Base-Backbone interact. energy: -1.595 local terms energy: -233.780943 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -51.218 flat angles C4'-P-C4' energy: -49.012 flat angles P-C4'-P energy: -42.785 tors. eta vs tors. theta energy: -59.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -726.786569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.786569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.786569 (E_RNA) where: Base-Base interactions energy: -491.638 where: short stacking energy: -212.979 Base-Backbone interact. energy: -0.455 local terms energy: -234.693677 where: bonds (distance) C4'-P energy: -47.233 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -57.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -615.830131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.830131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.830131 (E_RNA) where: Base-Base interactions energy: -408.506 where: short stacking energy: -169.310 Base-Backbone interact. energy: -1.252 local terms energy: -206.071602 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -50.119 flat angles C4'-P-C4' energy: -51.038 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -471.817987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.817987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.817987 (E_RNA) where: Base-Base interactions energy: -294.674 where: short stacking energy: -142.634 Base-Backbone interact. energy: -1.126 local terms energy: -176.018408 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -45.771 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -22.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -338.923571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.923571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.923571 (E_RNA) where: Base-Base interactions energy: -180.983 where: short stacking energy: -106.688 Base-Backbone interact. energy: 0.954 local terms energy: -158.894438 where: bonds (distance) C4'-P energy: -47.213 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -43.972 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -3.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1015.090273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.090273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.090273 (E_RNA) where: Base-Base interactions energy: -710.949 where: short stacking energy: -283.437 Base-Backbone interact. energy: -0.082 local terms energy: -304.059441 where: bonds (distance) C4'-P energy: -51.712 bonds (distance) P-C4' energy: -62.821 flat angles C4'-P-C4' energy: -62.688 flat angles P-C4'-P energy: -43.100 tors. eta vs tors. theta energy: -83.739 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: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -913.938272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.938272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.938272 (E_RNA) where: Base-Base interactions energy: -623.537 where: short stacking energy: -266.803 Base-Backbone interact. energy: 0.548 local terms energy: -290.949841 where: bonds (distance) C4'-P energy: -56.139 bonds (distance) P-C4' energy: -55.044 flat angles C4'-P-C4' energy: -62.379 flat angles P-C4'-P energy: -42.101 tors. eta vs tors. theta energy: -75.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -938.521578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.521578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.521578 (E_RNA) where: Base-Base interactions energy: -645.155 where: short stacking energy: -302.562 Base-Backbone interact. energy: -1.198 local terms energy: -292.168166 where: bonds (distance) C4'-P energy: -49.882 bonds (distance) P-C4' energy: -51.277 flat angles C4'-P-C4' energy: -59.257 flat angles P-C4'-P energy: -44.022 tors. eta vs tors. theta energy: -87.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -846.644605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.644605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.644605 (E_RNA) where: Base-Base interactions energy: -584.235 where: short stacking energy: -264.739 Base-Backbone interact. energy: -0.950 local terms energy: -261.459297 where: bonds (distance) C4'-P energy: -51.454 bonds (distance) P-C4' energy: -51.750 flat angles C4'-P-C4' energy: -51.725 flat angles P-C4'-P energy: -37.216 tors. eta vs tors. theta energy: -69.315 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: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -872.751433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.751433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.751433 (E_RNA) where: Base-Base interactions energy: -608.506 where: short stacking energy: -254.240 Base-Backbone interact. energy: -0.729 local terms energy: -263.517163 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -56.093 flat angles C4'-P-C4' energy: -53.165 flat angles P-C4'-P energy: -41.175 tors. eta vs tors. theta energy: -65.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -752.108667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.108667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.108667 (E_RNA) where: Base-Base interactions energy: -526.849 where: short stacking energy: -209.771 Base-Backbone interact. energy: -1.197 local terms energy: -224.062423 where: bonds (distance) C4'-P energy: -40.112 bonds (distance) P-C4' energy: -49.700 flat angles C4'-P-C4' energy: -50.214 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -633.035098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.035098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.035098 (E_RNA) where: Base-Base interactions energy: -415.008 where: short stacking energy: -179.780 Base-Backbone interact. energy: -0.782 local terms energy: -217.245531 where: bonds (distance) C4'-P energy: -46.734 bonds (distance) P-C4' energy: -48.617 flat angles C4'-P-C4' energy: -47.115 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -42.321 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: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -614.458550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.458550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.458550 (E_RNA) where: Base-Base interactions energy: -426.065 where: short stacking energy: -182.648 Base-Backbone interact. energy: -1.905 local terms energy: -186.488487 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -52.481 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -31.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -479.317216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.317216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.317216 (E_RNA) where: Base-Base interactions energy: -308.532 where: short stacking energy: -149.605 Base-Backbone interact. energy: -0.707 local terms energy: -170.079024 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -45.057 flat angles C4'-P-C4' energy: -48.386 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -17.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -375.031031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.031031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.031031 (E_RNA) where: Base-Base interactions energy: -200.803 where: short stacking energy: -123.230 Base-Backbone interact. energy: -1.650 local terms energy: -172.578695 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -50.540 flat angles C4'-P-C4' energy: -53.069 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -5.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1001.574049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.574049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.574049 (E_RNA) where: Base-Base interactions energy: -708.476 where: short stacking energy: -286.715 Base-Backbone interact. energy: -0.182 local terms energy: -292.916630 where: bonds (distance) C4'-P energy: -52.903 bonds (distance) P-C4' energy: -58.840 flat angles C4'-P-C4' energy: -55.350 flat angles P-C4'-P energy: -43.125 tors. eta vs tors. theta energy: -82.698 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: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -928.545765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.545765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.545765 (E_RNA) where: Base-Base interactions energy: -640.360 where: short stacking energy: -282.853 Base-Backbone interact. energy: -1.966 local terms energy: -286.220143 where: bonds (distance) C4'-P energy: -57.573 bonds (distance) P-C4' energy: -53.301 flat angles C4'-P-C4' energy: -57.077 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -86.151 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: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -926.609651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.609651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.609651 (E_RNA) where: Base-Base interactions energy: -638.218 where: short stacking energy: -294.378 Base-Backbone interact. energy: -2.097 local terms energy: -286.295002 where: bonds (distance) C4'-P energy: -48.426 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -63.880 flat angles P-C4'-P energy: -41.466 tors. eta vs tors. theta energy: -87.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -847.600591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.600591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.600591 (E_RNA) where: Base-Base interactions energy: -584.466 where: short stacking energy: -271.237 Base-Backbone interact. energy: -0.613 local terms energy: -262.521948 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -48.025 flat angles C4'-P-C4' energy: -56.267 flat angles P-C4'-P energy: -37.154 tors. eta vs tors. theta energy: -78.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -848.898542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.898542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.898542 (E_RNA) where: Base-Base interactions energy: -590.700 where: short stacking energy: -255.358 Base-Backbone interact. energy: -0.577 local terms energy: -257.620617 where: bonds (distance) C4'-P energy: -46.573 bonds (distance) P-C4' energy: -54.424 flat angles C4'-P-C4' energy: -54.554 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -70.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -789.464421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.464421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.464421 (E_RNA) where: Base-Base interactions energy: -553.471 where: short stacking energy: -215.653 Base-Backbone interact. energy: -0.765 local terms energy: -235.228264 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -54.153 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -54.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -699.787529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.787529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.787529 (E_RNA) where: Base-Base interactions energy: -490.791 where: short stacking energy: -187.334 Base-Backbone interact. energy: -0.435 local terms energy: -208.562063 where: bonds (distance) C4'-P energy: -35.710 bonds (distance) P-C4' energy: -53.098 flat angles C4'-P-C4' energy: -44.641 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -42.573 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: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -588.908585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.908585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.908585 (E_RNA) where: Base-Base interactions energy: -372.771 where: short stacking energy: -174.962 Base-Backbone interact. energy: -1.187 local terms energy: -214.950063 where: bonds (distance) C4'-P energy: -49.741 bonds (distance) P-C4' energy: -49.332 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -33.260 tors. eta vs tors. theta energy: -38.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -463.255108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.255108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.255108 (E_RNA) where: Base-Base interactions energy: -273.627 where: short stacking energy: -131.724 Base-Backbone interact. energy: 0.410 local terms energy: -190.038406 where: bonds (distance) C4'-P energy: -51.594 bonds (distance) P-C4' energy: -40.750 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -34.883 tors. eta vs tors. theta energy: -17.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -364.291842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.291842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.291842 (E_RNA) where: Base-Base interactions energy: -205.059 where: short stacking energy: -118.029 Base-Backbone interact. energy: 1.470 local terms energy: -160.703176 where: bonds (distance) C4'-P energy: -39.118 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -11.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1008.801174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.801174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.801174 (E_RNA) where: Base-Base interactions energy: -705.849 where: short stacking energy: -272.028 Base-Backbone interact. energy: 0.853 local terms energy: -303.805270 where: bonds (distance) C4'-P energy: -50.911 bonds (distance) P-C4' energy: -61.496 flat angles C4'-P-C4' energy: -64.130 flat angles P-C4'-P energy: -43.616 tors. eta vs tors. theta energy: -83.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -923.892670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.892670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.892670 (E_RNA) where: Base-Base interactions energy: -651.210 where: short stacking energy: -283.009 Base-Backbone interact. energy: -1.736 local terms energy: -270.946837 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -55.408 flat angles C4'-P-C4' energy: -58.859 flat angles P-C4'-P energy: -38.883 tors. eta vs tors. theta energy: -75.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -899.897297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.897297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.897297 (E_RNA) where: Base-Base interactions energy: -624.007 where: short stacking energy: -250.723 Base-Backbone interact. energy: 0.384 local terms energy: -276.273906 where: bonds (distance) C4'-P energy: -50.869 bonds (distance) P-C4' energy: -51.589 flat angles C4'-P-C4' energy: -60.141 flat angles P-C4'-P energy: -42.498 tors. eta vs tors. theta energy: -71.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -849.996850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.996850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.996850 (E_RNA) where: Base-Base interactions energy: -580.744 where: short stacking energy: -252.256 Base-Backbone interact. energy: -0.303 local terms energy: -268.950016 where: bonds (distance) C4'-P energy: -53.285 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -62.579 flat angles P-C4'-P energy: -36.534 tors. eta vs tors. theta energy: -67.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -829.492688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.492688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.492688 (E_RNA) where: Base-Base interactions energy: -563.652 where: short stacking energy: -259.716 Base-Backbone interact. energy: 0.271 local terms energy: -266.111401 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -55.950 flat angles P-C4'-P energy: -45.060 tors. eta vs tors. theta energy: -69.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -774.025865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.025865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.025865 (E_RNA) where: Base-Base interactions energy: -528.733 where: short stacking energy: -228.393 Base-Backbone interact. energy: -0.773 local terms energy: -244.520059 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -54.984 flat angles P-C4'-P energy: -36.708 tors. eta vs tors. theta energy: -62.652 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: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -685.894536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.894536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.894536 (E_RNA) where: Base-Base interactions energy: -459.389 where: short stacking energy: -189.513 Base-Backbone interact. energy: -2.295 local terms energy: -224.210533 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -52.961 flat angles C4'-P-C4' energy: -58.079 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -47.183 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: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -552.414059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.414059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.414059 (E_RNA) where: Base-Base interactions energy: -344.969 where: short stacking energy: -167.055 Base-Backbone interact. energy: -2.756 local terms energy: -204.688936 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -55.914 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -28.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -432.030738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.030738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.030738 (E_RNA) where: Base-Base interactions energy: -263.611 where: short stacking energy: -118.400 Base-Backbone interact. energy: -1.167 local terms energy: -167.252132 where: bonds (distance) C4'-P energy: -54.201 bonds (distance) P-C4' energy: -56.051 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -8.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -343.349095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.349095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.349095 (E_RNA) where: Base-Base interactions energy: -189.155 where: short stacking energy: -103.374 Base-Backbone interact. energy: 0.487 local terms energy: -154.681199 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -49.420 flat angles C4'-P-C4' energy: -39.063 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -7.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1015.386815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.386815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.386815 (E_RNA) where: Base-Base interactions energy: -714.493 where: short stacking energy: -288.446 Base-Backbone interact. energy: -2.840 local terms energy: -298.053362 where: bonds (distance) C4'-P energy: -52.475 bonds (distance) P-C4' energy: -51.971 flat angles C4'-P-C4' energy: -65.053 flat angles P-C4'-P energy: -45.175 tors. eta vs tors. theta energy: -83.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -922.275660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.275660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.275660 (E_RNA) where: Base-Base interactions energy: -633.603 where: short stacking energy: -290.335 Base-Backbone interact. energy: -2.231 local terms energy: -286.442087 where: bonds (distance) C4'-P energy: -49.497 bonds (distance) P-C4' energy: -55.964 flat angles C4'-P-C4' energy: -54.795 flat angles P-C4'-P energy: -38.563 tors. eta vs tors. theta energy: -87.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -886.001746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.001746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.001746 (E_RNA) where: Base-Base interactions energy: -614.512 where: short stacking energy: -262.444 Base-Backbone interact. energy: -0.197 local terms energy: -271.292092 where: bonds (distance) C4'-P energy: -55.008 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -64.052 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -70.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -866.376880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.376880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.376880 (E_RNA) where: Base-Base interactions energy: -602.936 where: short stacking energy: -252.268 Base-Backbone interact. energy: -1.770 local terms energy: -261.670768 where: bonds (distance) C4'-P energy: -51.950 bonds (distance) P-C4' energy: -51.335 flat angles C4'-P-C4' energy: -49.650 flat angles P-C4'-P energy: -43.010 tors. eta vs tors. theta energy: -65.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -822.677437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.677437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.677437 (E_RNA) where: Base-Base interactions energy: -555.751 where: short stacking energy: -265.586 Base-Backbone interact. energy: -0.095 local terms energy: -266.831888 where: bonds (distance) C4'-P energy: -47.707 bonds (distance) P-C4' energy: -51.575 flat angles C4'-P-C4' energy: -55.399 flat angles P-C4'-P energy: -39.527 tors. eta vs tors. theta energy: -72.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -772.337329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.337329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.337329 (E_RNA) where: Base-Base interactions energy: -540.402 where: short stacking energy: -236.810 Base-Backbone interact. energy: -0.862 local terms energy: -231.073627 where: bonds (distance) C4'-P energy: -48.617 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -49.162 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -59.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -693.901309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.901309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.901309 (E_RNA) where: Base-Base interactions energy: -473.248 where: short stacking energy: -191.143 Base-Backbone interact. energy: 1.900 local terms energy: -222.553005 where: bonds (distance) C4'-P energy: -56.366 bonds (distance) P-C4' energy: -50.181 flat angles C4'-P-C4' energy: -43.662 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -576.920392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.920392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.920392 (E_RNA) where: Base-Base interactions energy: -381.247 where: short stacking energy: -168.635 Base-Backbone interact. energy: 1.081 local terms energy: -196.754738 where: bonds (distance) C4'-P energy: -42.206 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -388.866755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.866755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.866755 (E_RNA) where: Base-Base interactions energy: -222.125 where: short stacking energy: -121.696 Base-Backbone interact. energy: -0.743 local terms energy: -165.998750 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -48.962 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -10.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -321.131531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.131531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.131531 (E_RNA) where: Base-Base interactions energy: -157.579 where: short stacking energy: -82.131 Base-Backbone interact. energy: -1.043 local terms energy: -162.509118 where: bonds (distance) C4'-P energy: -53.681 bonds (distance) P-C4' energy: -36.628 flat angles C4'-P-C4' energy: -44.814 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -6.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1013.827573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.827573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.827573 (E_RNA) where: Base-Base interactions energy: -719.638 where: short stacking energy: -295.814 Base-Backbone interact. energy: -2.363 local terms energy: -291.826827 where: bonds (distance) C4'-P energy: -50.863 bonds (distance) P-C4' energy: -51.686 flat angles C4'-P-C4' energy: -60.603 flat angles P-C4'-P energy: -44.237 tors. eta vs tors. theta energy: -84.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -926.431616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.431616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.431616 (E_RNA) where: Base-Base interactions energy: -637.374 where: short stacking energy: -287.527 Base-Backbone interact. energy: -1.435 local terms energy: -287.622396 where: bonds (distance) C4'-P energy: -54.968 bonds (distance) P-C4' energy: -53.039 flat angles C4'-P-C4' energy: -58.823 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -85.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -892.101266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.101266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.101266 (E_RNA) where: Base-Base interactions energy: -617.097 where: short stacking energy: -260.432 Base-Backbone interact. energy: -1.092 local terms energy: -273.912270 where: bonds (distance) C4'-P energy: -51.665 bonds (distance) P-C4' energy: -51.628 flat angles C4'-P-C4' energy: -49.016 flat angles P-C4'-P energy: -41.970 tors. eta vs tors. theta energy: -79.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -858.090703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.090703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.090703 (E_RNA) where: Base-Base interactions energy: -604.433 where: short stacking energy: -254.640 Base-Backbone interact. energy: -1.217 local terms energy: -252.440842 where: bonds (distance) C4'-P energy: -48.500 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -53.328 flat angles P-C4'-P energy: -39.397 tors. eta vs tors. theta energy: -64.640 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: 395 Temperature: 1.100000 Total energy: -836.274683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.274683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.274683 (E_RNA) where: Base-Base interactions energy: -583.394 where: short stacking energy: -245.696 Base-Backbone interact. energy: -1.742 local terms energy: -251.138126 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -51.055 flat angles C4'-P-C4' energy: -49.784 flat angles P-C4'-P energy: -44.547 tors. eta vs tors. theta energy: -69.422 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: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -779.047421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.047421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.047421 (E_RNA) where: Base-Base interactions energy: -539.042 where: short stacking energy: -235.286 Base-Backbone interact. energy: -0.961 local terms energy: -239.043852 where: bonds (distance) C4'-P energy: -47.191 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -40.291 tors. eta vs tors. theta energy: -58.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -671.388037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.388037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.388037 (E_RNA) where: Base-Base interactions energy: -459.470 where: short stacking energy: -187.371 Base-Backbone interact. energy: -4.651 local terms energy: -207.267042 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -49.335 flat angles C4'-P-C4' energy: -44.338 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -643.648128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.648128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.648128 (E_RNA) where: Base-Base interactions energy: -424.544 where: short stacking energy: -199.998 Base-Backbone interact. energy: -0.170 local terms energy: -218.933773 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -58.310 flat angles C4'-P-C4' energy: -39.195 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -53.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -425.603204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.603204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.603204 (E_RNA) where: Base-Base interactions energy: -244.260 where: short stacking energy: -121.425 Base-Backbone interact. energy: -1.247 local terms energy: -180.095404 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -54.278 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -9.403 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: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -316.253250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.253250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.253250 (E_RNA) where: Base-Base interactions energy: -146.022 where: short stacking energy: -84.500 Base-Backbone interact. energy: -0.032 local terms energy: -170.199909 where: bonds (distance) C4'-P energy: -51.280 bonds (distance) P-C4' energy: -55.350 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -2.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -998.811820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.811820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.811820 (E_RNA) where: Base-Base interactions energy: -704.599 where: short stacking energy: -295.678 Base-Backbone interact. energy: -1.912 local terms energy: -292.300671 where: bonds (distance) C4'-P energy: -46.773 bonds (distance) P-C4' energy: -56.534 flat angles C4'-P-C4' energy: -58.128 flat angles P-C4'-P energy: -43.480 tors. eta vs tors. theta energy: -87.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -934.325884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.325884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.325884 (E_RNA) where: Base-Base interactions energy: -627.323 where: short stacking energy: -293.993 Base-Backbone interact. energy: -0.573 local terms energy: -306.430420 where: bonds (distance) C4'-P energy: -57.510 bonds (distance) P-C4' energy: -55.228 flat angles C4'-P-C4' energy: -63.826 flat angles P-C4'-P energy: -44.086 tors. eta vs tors. theta energy: -85.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -911.604264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.604264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.604264 (E_RNA) where: Base-Base interactions energy: -622.391 where: short stacking energy: -261.742 Base-Backbone interact. energy: -1.422 local terms energy: -287.791271 where: bonds (distance) C4'-P energy: -58.312 bonds (distance) P-C4' energy: -56.921 flat angles C4'-P-C4' energy: -58.894 flat angles P-C4'-P energy: -39.116 tors. eta vs tors. theta energy: -74.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -867.262674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.262674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.262674 (E_RNA) where: Base-Base interactions energy: -598.797 where: short stacking energy: -255.991 Base-Backbone interact. energy: -1.358 local terms energy: -267.107578 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -51.296 flat angles C4'-P-C4' energy: -60.693 flat angles P-C4'-P energy: -41.631 tors. eta vs tors. theta energy: -76.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -831.161928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.161928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.161928 (E_RNA) where: Base-Base interactions energy: -560.871 where: short stacking energy: -256.596 Base-Backbone interact. energy: -0.512 local terms energy: -269.778647 where: bonds (distance) C4'-P energy: -54.296 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -55.439 flat angles P-C4'-P energy: -38.956 tors. eta vs tors. theta energy: -76.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -820.338118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.338118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.338118 (E_RNA) where: Base-Base interactions energy: -586.444 where: short stacking energy: -240.068 Base-Backbone interact. energy: 1.667 local terms energy: -235.561052 where: bonds (distance) C4'-P energy: -48.273 bonds (distance) P-C4' energy: -50.426 flat angles C4'-P-C4' energy: -50.143 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -63.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -677.818945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.818945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.818945 (E_RNA) where: Base-Base interactions energy: -444.402 where: short stacking energy: -217.007 Base-Backbone interact. energy: -0.648 local terms energy: -232.769334 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -58.578 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -57.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -721.116386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.116386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.116386 (E_RNA) where: Base-Base interactions energy: -489.275 where: short stacking energy: -202.263 Base-Backbone interact. energy: 3.019 local terms energy: -234.860094 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -50.219 flat angles C4'-P-C4' energy: -60.303 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -498.237114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.237114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.237114 (E_RNA) where: Base-Base interactions energy: -316.005 where: short stacking energy: -145.058 Base-Backbone interact. energy: 0.493 local terms energy: -182.724809 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -44.756 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -23.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -337.263507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.263507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.263507 (E_RNA) where: Base-Base interactions energy: -158.943 where: short stacking energy: -106.359 Base-Backbone interact. energy: 3.239 local terms energy: -181.559366 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -51.317 flat angles C4'-P-C4' energy: -50.026 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -13.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1009.330580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.330580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.330580 (E_RNA) where: Base-Base interactions energy: -708.846 where: short stacking energy: -302.750 Base-Backbone interact. energy: -2.113 local terms energy: -298.371261 where: bonds (distance) C4'-P energy: -49.921 bonds (distance) P-C4' energy: -60.502 flat angles C4'-P-C4' energy: -61.200 flat angles P-C4'-P energy: -42.548 tors. eta vs tors. theta energy: -84.199 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: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -905.598780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.598780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.598780 (E_RNA) where: Base-Base interactions energy: -630.937 where: short stacking energy: -258.699 Base-Backbone interact. energy: -0.292 local terms energy: -274.369586 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -62.246 flat angles C4'-P-C4' energy: -55.308 flat angles P-C4'-P energy: -39.541 tors. eta vs tors. theta energy: -74.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -907.983693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.983693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.983693 (E_RNA) where: Base-Base interactions energy: -622.575 where: short stacking energy: -279.923 Base-Backbone interact. energy: -0.239 local terms energy: -285.170537 where: bonds (distance) C4'-P energy: -52.627 bonds (distance) P-C4' energy: -55.846 flat angles C4'-P-C4' energy: -50.312 flat angles P-C4'-P energy: -46.337 tors. eta vs tors. theta energy: -80.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -857.593270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.593270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.593270 (E_RNA) where: Base-Base interactions energy: -592.707 where: short stacking energy: -242.753 Base-Backbone interact. energy: -2.242 local terms energy: -262.644079 where: bonds (distance) C4'-P energy: -50.264 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -62.373 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -64.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -823.545984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.545984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.545984 (E_RNA) where: Base-Base interactions energy: -560.064 where: short stacking energy: -247.419 Base-Backbone interact. energy: -0.731 local terms energy: -262.751529 where: bonds (distance) C4'-P energy: -56.149 bonds (distance) P-C4' energy: -55.229 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -37.423 tors. eta vs tors. theta energy: -66.809 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: 397 Temperature: 1.150000 Total energy: -815.190909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.190909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.190909 (E_RNA) where: Base-Base interactions energy: -566.727 where: short stacking energy: -241.979 Base-Backbone interact. energy: -0.074 local terms energy: -248.390107 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -58.326 flat angles P-C4'-P energy: -45.800 tors. eta vs tors. theta energy: -61.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -712.226123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.226123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.226123 (E_RNA) where: Base-Base interactions energy: -461.551 where: short stacking energy: -207.717 Base-Backbone interact. energy: -0.983 local terms energy: -249.692458 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -52.029 flat angles C4'-P-C4' energy: -58.901 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -58.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -669.157077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.157077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.157077 (E_RNA) where: Base-Base interactions energy: -446.729 where: short stacking energy: -189.756 Base-Backbone interact. energy: -1.114 local terms energy: -221.313665 where: bonds (distance) C4'-P energy: -47.904 bonds (distance) P-C4' energy: -50.300 flat angles C4'-P-C4' energy: -48.293 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -54.408 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: 9, replica: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -559.567557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.567557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.567557 (E_RNA) where: Base-Base interactions energy: -361.717 where: short stacking energy: -176.788 Base-Backbone interact. energy: 0.205 local terms energy: -198.056250 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -41.701 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -329.886413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.886413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.886413 (E_RNA) where: Base-Base interactions energy: -182.449 where: short stacking energy: -97.448 Base-Backbone interact. energy: 0.297 local terms energy: -147.734408 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -21.834 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: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1008.592385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.592385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.592385 (E_RNA) where: Base-Base interactions energy: -717.724 where: short stacking energy: -296.390 Base-Backbone interact. energy: -0.529 local terms energy: -290.339861 where: bonds (distance) C4'-P energy: -54.456 bonds (distance) P-C4' energy: -48.940 flat angles C4'-P-C4' energy: -63.319 flat angles P-C4'-P energy: -42.558 tors. eta vs tors. theta energy: -81.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -914.533356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.533356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.533356 (E_RNA) where: Base-Base interactions energy: -645.731 where: short stacking energy: -253.262 Base-Backbone interact. energy: -0.384 local terms energy: -268.418960 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -60.932 flat angles C4'-P-C4' energy: -58.911 flat angles P-C4'-P energy: -36.075 tors. eta vs tors. theta energy: -70.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -916.681608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.681608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.681608 (E_RNA) where: Base-Base interactions energy: -613.899 where: short stacking energy: -280.665 Base-Backbone interact. energy: -0.840 local terms energy: -301.943511 where: bonds (distance) C4'-P energy: -58.433 bonds (distance) P-C4' energy: -53.949 flat angles C4'-P-C4' energy: -63.402 flat angles P-C4'-P energy: -44.460 tors. eta vs tors. theta energy: -81.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -872.191541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.191541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.191541 (E_RNA) where: Base-Base interactions energy: -610.563 where: short stacking energy: -258.666 Base-Backbone interact. energy: -0.842 local terms energy: -260.786435 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -52.108 flat angles C4'-P-C4' energy: -60.700 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -67.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -822.511984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.511984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.511984 (E_RNA) where: Base-Base interactions energy: -581.333 where: short stacking energy: -235.703 Base-Backbone interact. energy: -1.554 local terms energy: -239.625439 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -50.069 flat angles C4'-P-C4' energy: -55.444 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -62.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -807.673849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.673849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.673849 (E_RNA) where: Base-Base interactions energy: -555.362 where: short stacking energy: -257.754 Base-Backbone interact. energy: -1.101 local terms energy: -251.211490 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -45.765 flat angles C4'-P-C4' energy: -60.557 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -73.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -662.498565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.498565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.498565 (E_RNA) where: Base-Base interactions energy: -439.733 where: short stacking energy: -197.073 Base-Backbone interact. energy: -1.045 local terms energy: -221.720818 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -57.170 flat angles P-C4'-P energy: -33.082 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -673.073718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.073718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.073718 (E_RNA) where: Base-Base interactions energy: -459.413 where: short stacking energy: -191.905 Base-Backbone interact. energy: -4.126 local terms energy: -209.534819 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -46.215 flat angles C4'-P-C4' energy: -50.918 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -44.359 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: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -350.319860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.319860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.319860 (E_RNA) where: Base-Base interactions energy: -162.943 where: short stacking energy: -99.662 Base-Backbone interact. energy: 3.735 local terms energy: -191.111923 where: bonds (distance) C4'-P energy: -41.922 bonds (distance) P-C4' energy: -59.727 flat angles C4'-P-C4' energy: -45.290 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -14.715 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: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -480.551851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.551851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.551851 (E_RNA) where: Base-Base interactions energy: -307.517 where: short stacking energy: -145.386 Base-Backbone interact. energy: -0.768 local terms energy: -172.267152 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -37.678 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -20.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1001.784708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.784708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.784708 (E_RNA) where: Base-Base interactions energy: -706.633 where: short stacking energy: -298.103 Base-Backbone interact. energy: -2.309 local terms energy: -292.842760 where: bonds (distance) C4'-P energy: -51.514 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -59.366 flat angles P-C4'-P energy: -43.349 tors. eta vs tors. theta energy: -86.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -908.729640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.729640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.729640 (E_RNA) where: Base-Base interactions energy: -628.359 where: short stacking energy: -277.649 Base-Backbone interact. energy: 0.011 local terms energy: -280.380994 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -55.332 flat angles C4'-P-C4' energy: -56.062 flat angles P-C4'-P energy: -41.537 tors. eta vs tors. theta energy: -79.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -907.094695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.094695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.094695 (E_RNA) where: Base-Base interactions energy: -635.610 where: short stacking energy: -277.097 Base-Backbone interact. energy: 0.692 local terms energy: -272.177226 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -51.419 flat angles C4'-P-C4' energy: -54.329 flat angles P-C4'-P energy: -40.175 tors. eta vs tors. theta energy: -78.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -866.040846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.040846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.040846 (E_RNA) where: Base-Base interactions energy: -593.124 where: short stacking energy: -243.846 Base-Backbone interact. energy: -3.705 local terms energy: -269.212140 where: bonds (distance) C4'-P energy: -49.216 bonds (distance) P-C4' energy: -57.631 flat angles C4'-P-C4' energy: -56.456 flat angles P-C4'-P energy: -42.074 tors. eta vs tors. theta energy: -63.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -836.588257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.588257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.588257 (E_RNA) where: Base-Base interactions energy: -589.783 where: short stacking energy: -255.784 Base-Backbone interact. energy: -0.202 local terms energy: -246.603323 where: bonds (distance) C4'-P energy: -42.521 bonds (distance) P-C4' energy: -50.369 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -69.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -822.875511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.875511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.875511 (E_RNA) where: Base-Base interactions energy: -558.678 where: short stacking energy: -250.585 Base-Backbone interact. energy: 1.575 local terms energy: -265.772490 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -44.059 flat angles C4'-P-C4' energy: -58.420 flat angles P-C4'-P energy: -39.730 tors. eta vs tors. theta energy: -77.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -686.469419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.469419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.469419 (E_RNA) where: Base-Base interactions energy: -477.942 where: short stacking energy: -216.707 Base-Backbone interact. energy: -0.347 local terms energy: -208.180246 where: bonds (distance) C4'-P energy: -45.159 bonds (distance) P-C4' energy: -38.580 flat angles C4'-P-C4' energy: -46.603 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -658.707600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.707600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.707600 (E_RNA) where: Base-Base interactions energy: -448.752 where: short stacking energy: -184.661 Base-Backbone interact. energy: -1.826 local terms energy: -208.129012 where: bonds (distance) C4'-P energy: -48.156 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -51.297 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -49.013 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: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -334.634027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.634027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.634027 (E_RNA) where: Base-Base interactions energy: -182.492 where: short stacking energy: -118.837 Base-Backbone interact. energy: 1.358 local terms energy: -153.500286 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -44.917 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -26.572 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: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -513.217467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.217467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.217467 (E_RNA) where: Base-Base interactions energy: -335.069 where: short stacking energy: -141.870 Base-Backbone interact. energy: -1.091 local terms energy: -177.057092 where: bonds (distance) C4'-P energy: -48.914 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -24.791 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: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -988.422049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.422049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.422049 (E_RNA) where: Base-Base interactions energy: -701.878 where: short stacking energy: -299.750 Base-Backbone interact. energy: -1.556 local terms energy: -284.988226 where: bonds (distance) C4'-P energy: -54.420 bonds (distance) P-C4' energy: -49.295 flat angles C4'-P-C4' energy: -60.594 flat angles P-C4'-P energy: -40.251 tors. eta vs tors. theta energy: -80.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -922.649005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.649005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.649005 (E_RNA) where: Base-Base interactions energy: -646.746 where: short stacking energy: -256.947 Base-Backbone interact. energy: -3.075 local terms energy: -272.828253 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -52.213 flat angles C4'-P-C4' energy: -53.424 flat angles P-C4'-P energy: -44.113 tors. eta vs tors. theta energy: -75.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -897.171585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.171585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.171585 (E_RNA) where: Base-Base interactions energy: -615.130 where: short stacking energy: -277.771 Base-Backbone interact. energy: -0.207 local terms energy: -281.833988 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -58.255 flat angles C4'-P-C4' energy: -61.016 flat angles P-C4'-P energy: -39.011 tors. eta vs tors. theta energy: -77.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -877.681305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.681305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.681305 (E_RNA) where: Base-Base interactions energy: -617.953 where: short stacking energy: -256.772 Base-Backbone interact. energy: -1.348 local terms energy: -258.380776 where: bonds (distance) C4'-P energy: -55.695 bonds (distance) P-C4' energy: -48.870 flat angles C4'-P-C4' energy: -51.338 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -75.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -862.034434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.034434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.034434 (E_RNA) where: Base-Base interactions energy: -581.555 where: short stacking energy: -279.784 Base-Backbone interact. energy: 0.836 local terms energy: -281.314837 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -59.740 flat angles P-C4'-P energy: -41.897 tors. eta vs tors. theta energy: -84.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -791.375732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.375732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.375732 (E_RNA) where: Base-Base interactions energy: -557.680 where: short stacking energy: -238.148 Base-Backbone interact. energy: -2.464 local terms energy: -231.231776 where: bonds (distance) C4'-P energy: -36.270 bonds (distance) P-C4' energy: -44.872 flat angles C4'-P-C4' energy: -62.168 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -61.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -741.195263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.195263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.195263 (E_RNA) where: Base-Base interactions energy: -521.108 where: short stacking energy: -218.709 Base-Backbone interact. energy: -0.404 local terms energy: -219.683468 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -34.798 tors. eta vs tors. theta energy: -54.270 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: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -625.466918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.466918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.466918 (E_RNA) where: Base-Base interactions energy: -405.509 where: short stacking energy: -162.955 Base-Backbone interact. energy: -1.365 local terms energy: -218.593353 where: bonds (distance) C4'-P energy: -46.521 bonds (distance) P-C4' energy: -59.421 flat angles C4'-P-C4' energy: -48.070 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -37.491 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: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -484.164665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.164665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.164665 (E_RNA) where: Base-Base interactions energy: -295.077 where: short stacking energy: -143.380 Base-Backbone interact. energy: -1.461 local terms energy: -187.626357 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -53.130 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -23.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -327.304073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.304073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.304073 (E_RNA) where: Base-Base interactions energy: -162.752 where: short stacking energy: -97.286 Base-Backbone interact. energy: -1.815 local terms energy: -162.736237 where: bonds (distance) C4'-P energy: -49.671 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -6.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1002.848188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.848188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.848188 (E_RNA) where: Base-Base interactions energy: -693.493 where: short stacking energy: -299.828 Base-Backbone interact. energy: -2.889 local terms energy: -306.465909 where: bonds (distance) C4'-P energy: -57.834 bonds (distance) P-C4' energy: -47.994 flat angles C4'-P-C4' energy: -60.402 flat angles P-C4'-P energy: -48.759 tors. eta vs tors. theta energy: -91.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -898.789246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.789246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.789246 (E_RNA) where: Base-Base interactions energy: -619.509 where: short stacking energy: -269.690 Base-Backbone interact. energy: -1.118 local terms energy: -278.161933 where: bonds (distance) C4'-P energy: -54.618 bonds (distance) P-C4' energy: -52.422 flat angles C4'-P-C4' energy: -60.171 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -77.199 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: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -899.820028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.820028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.820028 (E_RNA) where: Base-Base interactions energy: -617.691 where: short stacking energy: -281.286 Base-Backbone interact. energy: -0.179 local terms energy: -281.950665 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -52.825 flat angles C4'-P-C4' energy: -64.778 flat angles P-C4'-P energy: -42.068 tors. eta vs tors. theta energy: -79.650 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: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -856.859054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.859054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.859054 (E_RNA) where: Base-Base interactions energy: -582.656 where: short stacking energy: -272.188 Base-Backbone interact. energy: -1.285 local terms energy: -272.917984 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -57.063 flat angles P-C4'-P energy: -45.181 tors. eta vs tors. theta energy: -78.297 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: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -839.039241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.039241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.039241 (E_RNA) where: Base-Base interactions energy: -594.182 where: short stacking energy: -250.265 Base-Backbone interact. energy: 3.328 local terms energy: -248.185490 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -57.626 flat angles P-C4'-P energy: -39.128 tors. eta vs tors. theta energy: -66.938 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: 401 Temperature: 1.150000 Total energy: -803.798218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.798218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.798218 (E_RNA) where: Base-Base interactions energy: -543.236 where: short stacking energy: -232.831 Base-Backbone interact. energy: 0.296 local terms energy: -260.858467 where: bonds (distance) C4'-P energy: -51.360 bonds (distance) P-C4' energy: -51.937 flat angles C4'-P-C4' energy: -49.436 flat angles P-C4'-P energy: -41.242 tors. eta vs tors. theta energy: -66.884 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: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -722.846334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.846334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.846334 (E_RNA) where: Base-Base interactions energy: -493.174 where: short stacking energy: -207.138 Base-Backbone interact. energy: -2.192 local terms energy: -227.480020 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -53.885 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -58.445 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: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -612.498481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.498481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.498481 (E_RNA) where: Base-Base interactions energy: -424.719 where: short stacking energy: -169.605 Base-Backbone interact. energy: -0.500 local terms energy: -187.279594 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -37.408 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -40.587 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: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -479.740826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.740826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.740826 (E_RNA) where: Base-Base interactions energy: -283.869 where: short stacking energy: -142.442 Base-Backbone interact. energy: 0.571 local terms energy: -196.443563 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -49.786 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -24.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -366.461302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.461302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.461302 (E_RNA) where: Base-Base interactions energy: -205.415 where: short stacking energy: -111.354 Base-Backbone interact. energy: 0.122 local terms energy: -161.168447 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -50.788 flat angles C4'-P-C4' energy: -41.002 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -7.603 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: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1007.119688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.119688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.119688 (E_RNA) where: Base-Base interactions energy: -705.319 where: short stacking energy: -288.539 Base-Backbone interact. energy: -3.349 local terms energy: -298.452290 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -57.945 flat angles C4'-P-C4' energy: -62.361 flat angles P-C4'-P energy: -48.419 tors. eta vs tors. theta energy: -87.760 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: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -924.049085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.049085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.049085 (E_RNA) where: Base-Base interactions energy: -649.260 where: short stacking energy: -279.654 Base-Backbone interact. energy: -1.759 local terms energy: -273.029890 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -49.264 flat angles C4'-P-C4' energy: -56.925 flat angles P-C4'-P energy: -38.527 tors. eta vs tors. theta energy: -80.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -888.750422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.750422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.750422 (E_RNA) where: Base-Base interactions energy: -605.409 where: short stacking energy: -282.909 Base-Backbone interact. energy: -0.250 local terms energy: -283.091617 where: bonds (distance) C4'-P energy: -51.261 bonds (distance) P-C4' energy: -51.826 flat angles C4'-P-C4' energy: -55.594 flat angles P-C4'-P energy: -41.237 tors. eta vs tors. theta energy: -83.174 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: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -830.601320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.601320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.601320 (E_RNA) where: Base-Base interactions energy: -558.311 where: short stacking energy: -281.461 Base-Backbone interact. energy: 0.325 local terms energy: -272.614962 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -51.336 flat angles C4'-P-C4' energy: -58.956 flat angles P-C4'-P energy: -37.264 tors. eta vs tors. theta energy: -77.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -840.190954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.190954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.190954 (E_RNA) where: Base-Base interactions energy: -582.627 where: short stacking energy: -230.987 Base-Backbone interact. energy: -0.579 local terms energy: -256.984133 where: bonds (distance) C4'-P energy: -51.739 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -62.494 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -59.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -788.985878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.985878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.985878 (E_RNA) where: Base-Base interactions energy: -563.050 where: short stacking energy: -235.522 Base-Backbone interact. energy: 4.398 local terms energy: -230.334140 where: bonds (distance) C4'-P energy: -47.446 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -41.868 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -63.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -705.268665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.268665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.268665 (E_RNA) where: Base-Base interactions energy: -495.883 where: short stacking energy: -223.002 Base-Backbone interact. energy: -0.960 local terms energy: -208.425479 where: bonds (distance) C4'-P energy: -42.308 bonds (distance) P-C4' energy: -48.608 flat angles C4'-P-C4' energy: -42.189 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -53.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -628.779280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.779280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.779280 (E_RNA) where: Base-Base interactions energy: -410.320 where: short stacking energy: -167.069 Base-Backbone interact. energy: 0.284 local terms energy: -218.743202 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -49.759 flat angles C4'-P-C4' energy: -48.409 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -41.175 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: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -498.306457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.306457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.306457 (E_RNA) where: Base-Base interactions energy: -323.962 where: short stacking energy: -140.286 Base-Backbone interact. energy: 2.428 local terms energy: -176.772706 where: bonds (distance) C4'-P energy: -36.633 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -39.905 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -22.314 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: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -335.819197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.819197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.819197 (E_RNA) where: Base-Base interactions energy: -166.808 where: short stacking energy: -94.312 Base-Backbone interact. energy: 0.245 local terms energy: -169.255691 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -49.002 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: 0.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1013.546343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.546343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.546343 (E_RNA) where: Base-Base interactions energy: -706.969 where: short stacking energy: -293.021 Base-Backbone interact. energy: -1.120 local terms energy: -305.456789 where: bonds (distance) C4'-P energy: -55.289 bonds (distance) P-C4' energy: -58.463 flat angles C4'-P-C4' energy: -59.339 flat angles P-C4'-P energy: -44.361 tors. eta vs tors. theta energy: -88.004 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: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -933.784806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.784806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.784806 (E_RNA) where: Base-Base interactions energy: -633.369 where: short stacking energy: -284.303 Base-Backbone interact. energy: -2.416 local terms energy: -297.999589 where: bonds (distance) C4'-P energy: -50.642 bonds (distance) P-C4' energy: -54.161 flat angles C4'-P-C4' energy: -64.864 flat angles P-C4'-P energy: -43.758 tors. eta vs tors. theta energy: -84.575 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: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -902.617696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.617696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.617696 (E_RNA) where: Base-Base interactions energy: -626.203 where: short stacking energy: -259.142 Base-Backbone interact. energy: -2.259 local terms energy: -274.155939 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -54.406 flat angles C4'-P-C4' energy: -61.766 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -75.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -827.850622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.850622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.850622 (E_RNA) where: Base-Base interactions energy: -541.388 where: short stacking energy: -241.808 Base-Backbone interact. energy: -0.147 local terms energy: -286.315184 where: bonds (distance) C4'-P energy: -55.842 bonds (distance) P-C4' energy: -56.584 flat angles C4'-P-C4' energy: -63.271 flat angles P-C4'-P energy: -41.171 tors. eta vs tors. theta energy: -69.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -820.947103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.947103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.947103 (E_RNA) where: Base-Base interactions energy: -568.310 where: short stacking energy: -255.938 Base-Backbone interact. energy: 0.103 local terms energy: -252.739326 where: bonds (distance) C4'-P energy: -52.696 bonds (distance) P-C4' energy: -42.025 flat angles C4'-P-C4' energy: -54.152 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -71.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -813.795228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.795228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.795228 (E_RNA) where: Base-Base interactions energy: -563.295 where: short stacking energy: -236.055 Base-Backbone interact. energy: -0.475 local terms energy: -250.024869 where: bonds (distance) C4'-P energy: -49.731 bonds (distance) P-C4' energy: -49.621 flat angles C4'-P-C4' energy: -53.533 flat angles P-C4'-P energy: -39.746 tors. eta vs tors. theta energy: -57.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -748.396299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.396299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.396299 (E_RNA) where: Base-Base interactions energy: -511.757 where: short stacking energy: -224.235 Base-Backbone interact. energy: -0.526 local terms energy: -236.113183 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -52.464 flat angles C4'-P-C4' energy: -57.668 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -644.213234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.213234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.213234 (E_RNA) where: Base-Base interactions energy: -434.775 where: short stacking energy: -190.777 Base-Backbone interact. energy: -1.630 local terms energy: -207.807807 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -42.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -515.949222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.949222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.949222 (E_RNA) where: Base-Base interactions energy: -330.793 where: short stacking energy: -150.878 Base-Backbone interact. energy: 0.107 local terms energy: -185.263255 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -53.562 flat angles C4'-P-C4' energy: -44.144 flat angles P-C4'-P energy: -25.950 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: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -343.240031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.240031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.240031 (E_RNA) where: Base-Base interactions energy: -191.022 where: short stacking energy: -98.838 Base-Backbone interact. energy: -0.881 local terms energy: -151.337046 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -51.021 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: 10.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1001.758718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.758718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.758718 (E_RNA) where: Base-Base interactions energy: -694.207 where: short stacking energy: -290.773 Base-Backbone interact. energy: -4.278 local terms energy: -303.273606 where: bonds (distance) C4'-P energy: -54.789 bonds (distance) P-C4' energy: -60.365 flat angles C4'-P-C4' energy: -59.557 flat angles P-C4'-P energy: -45.120 tors. eta vs tors. theta energy: -83.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -925.401687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.401687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.401687 (E_RNA) where: Base-Base interactions energy: -621.765 where: short stacking energy: -291.556 Base-Backbone interact. energy: -0.196 local terms energy: -303.440095 where: bonds (distance) C4'-P energy: -48.846 bonds (distance) P-C4' energy: -58.701 flat angles C4'-P-C4' energy: -63.945 flat angles P-C4'-P energy: -42.849 tors. eta vs tors. theta energy: -89.099 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: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -890.027164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.027164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.027164 (E_RNA) where: Base-Base interactions energy: -611.683 where: short stacking energy: -259.682 Base-Backbone interact. energy: 2.389 local terms energy: -280.732978 where: bonds (distance) C4'-P energy: -54.927 bonds (distance) P-C4' energy: -51.703 flat angles C4'-P-C4' energy: -57.167 flat angles P-C4'-P energy: -38.274 tors. eta vs tors. theta energy: -78.661 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: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -825.364022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.364022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.364022 (E_RNA) where: Base-Base interactions energy: -560.630 where: short stacking energy: -248.611 Base-Backbone interact. energy: -0.691 local terms energy: -264.042790 where: bonds (distance) C4'-P energy: -39.685 bonds (distance) P-C4' energy: -58.335 flat angles C4'-P-C4' energy: -54.004 flat angles P-C4'-P energy: -43.141 tors. eta vs tors. theta energy: -68.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -837.269989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.269989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.269989 (E_RNA) where: Base-Base interactions energy: -574.303 where: short stacking energy: -244.395 Base-Backbone interact. energy: -1.395 local terms energy: -261.572270 where: bonds (distance) C4'-P energy: -51.131 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -56.772 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -68.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -787.558264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.558264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.558264 (E_RNA) where: Base-Base interactions energy: -551.029 where: short stacking energy: -224.663 Base-Backbone interact. energy: -0.629 local terms energy: -235.900603 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -57.448 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -55.104 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: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -737.243725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.243725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.243725 (E_RNA) where: Base-Base interactions energy: -506.249 where: short stacking energy: -228.586 Base-Backbone interact. energy: -1.892 local terms energy: -229.103083 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -47.988 flat angles C4'-P-C4' energy: -52.225 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -60.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -635.818253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.818253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.818253 (E_RNA) where: Base-Base interactions energy: -425.965 where: short stacking energy: -181.388 Base-Backbone interact. energy: 0.415 local terms energy: -210.267843 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -52.213 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -491.538833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.538833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.538833 (E_RNA) where: Base-Base interactions energy: -306.517 where: short stacking energy: -146.737 Base-Backbone interact. energy: -0.593 local terms energy: -184.428965 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -45.301 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -348.325770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.325770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.325770 (E_RNA) where: Base-Base interactions energy: -182.151 where: short stacking energy: -99.469 Base-Backbone interact. energy: -0.369 local terms energy: -165.805864 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -51.694 flat angles C4'-P-C4' energy: -39.121 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -6.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1000.598389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.598389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.598389 (E_RNA) where: Base-Base interactions energy: -696.745 where: short stacking energy: -300.335 Base-Backbone interact. energy: -1.359 local terms energy: -302.494099 where: bonds (distance) C4'-P energy: -60.084 bonds (distance) P-C4' energy: -60.105 flat angles C4'-P-C4' energy: -58.674 flat angles P-C4'-P energy: -42.972 tors. eta vs tors. theta energy: -80.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -910.689200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.689200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.689200 (E_RNA) where: Base-Base interactions energy: -634.331 where: short stacking energy: -271.986 Base-Backbone interact. energy: -1.654 local terms energy: -274.704631 where: bonds (distance) C4'-P energy: -52.906 bonds (distance) P-C4' energy: -50.701 flat angles C4'-P-C4' energy: -59.549 flat angles P-C4'-P energy: -35.204 tors. eta vs tors. theta energy: -76.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -893.510030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.510030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.510030 (E_RNA) where: Base-Base interactions energy: -603.513 where: short stacking energy: -287.405 Base-Backbone interact. energy: -1.014 local terms energy: -288.982725 where: bonds (distance) C4'-P energy: -50.367 bonds (distance) P-C4' energy: -53.384 flat angles C4'-P-C4' energy: -61.633 flat angles P-C4'-P energy: -41.872 tors. eta vs tors. theta energy: -81.727 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: 405 Temperature: 1.050000 Total energy: -841.476664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.476664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.476664 (E_RNA) where: Base-Base interactions energy: -566.720 where: short stacking energy: -265.263 Base-Backbone interact. energy: -0.069 local terms energy: -274.687542 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -57.352 flat angles C4'-P-C4' energy: -54.444 flat angles P-C4'-P energy: -42.879 tors. eta vs tors. theta energy: -73.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -843.327442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.327442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.327442 (E_RNA) where: Base-Base interactions energy: -580.117 where: short stacking energy: -244.018 Base-Backbone interact. energy: -0.397 local terms energy: -262.813884 where: bonds (distance) C4'-P energy: -50.846 bonds (distance) P-C4' energy: -53.945 flat angles C4'-P-C4' energy: -50.441 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: -71.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -804.788836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.788836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.788836 (E_RNA) where: Base-Base interactions energy: -562.647 where: short stacking energy: -234.916 Base-Backbone interact. energy: -2.603 local terms energy: -239.539324 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -57.263 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -67.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -765.554623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.554623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.554623 (E_RNA) where: Base-Base interactions energy: -516.204 where: short stacking energy: -227.549 Base-Backbone interact. energy: -2.028 local terms energy: -247.322437 where: bonds (distance) C4'-P energy: -45.264 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -59.494 flat angles P-C4'-P energy: -38.901 tors. eta vs tors. theta energy: -59.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -635.441578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.441578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.441578 (E_RNA) where: Base-Base interactions energy: -420.367 where: short stacking energy: -171.050 Base-Backbone interact. energy: -1.052 local terms energy: -214.023354 where: bonds (distance) C4'-P energy: -48.571 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -48.966 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -45.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -487.988263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.988263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.988263 (E_RNA) where: Base-Base interactions energy: -282.835 where: short stacking energy: -138.006 Base-Backbone interact. energy: -0.730 local terms energy: -204.422659 where: bonds (distance) C4'-P energy: -49.089 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -38.849 tors. eta vs tors. theta energy: -26.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -357.997583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.997583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.997583 (E_RNA) where: Base-Base interactions energy: -199.718 where: short stacking energy: -112.583 Base-Backbone interact. energy: -0.744 local terms energy: -157.535892 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -51.004 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -8.250 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: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1003.705795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.705795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.705795 (E_RNA) where: Base-Base interactions energy: -714.154 where: short stacking energy: -289.175 Base-Backbone interact. energy: -1.035 local terms energy: -288.516626 where: bonds (distance) C4'-P energy: -49.237 bonds (distance) P-C4' energy: -51.245 flat angles C4'-P-C4' energy: -60.422 flat angles P-C4'-P energy: -47.034 tors. eta vs tors. theta energy: -80.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -921.994398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.994398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.994398 (E_RNA) where: Base-Base interactions energy: -618.724 where: short stacking energy: -272.515 Base-Backbone interact. energy: -0.344 local terms energy: -302.925583 where: bonds (distance) C4'-P energy: -57.248 bonds (distance) P-C4' energy: -54.542 flat angles C4'-P-C4' energy: -58.739 flat angles P-C4'-P energy: -48.869 tors. eta vs tors. theta energy: -83.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -895.729406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.729406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.729406 (E_RNA) where: Base-Base interactions energy: -604.862 where: short stacking energy: -278.923 Base-Backbone interact. energy: -0.248 local terms energy: -290.619272 where: bonds (distance) C4'-P energy: -52.401 bonds (distance) P-C4' energy: -56.900 flat angles C4'-P-C4' energy: -57.391 flat angles P-C4'-P energy: -43.733 tors. eta vs tors. theta energy: -80.194 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: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -839.914834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.914834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.914834 (E_RNA) where: Base-Base interactions energy: -565.851 where: short stacking energy: -254.810 Base-Backbone interact. energy: 0.321 local terms energy: -274.385197 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -58.290 flat angles C4'-P-C4' energy: -58.094 flat angles P-C4'-P energy: -42.533 tors. eta vs tors. theta energy: -73.868 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: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -829.963597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.963597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.963597 (E_RNA) where: Base-Base interactions energy: -570.582 where: short stacking energy: -243.372 Base-Backbone interact. energy: 1.904 local terms energy: -261.285645 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -56.979 flat angles C4'-P-C4' energy: -55.616 flat angles P-C4'-P energy: -42.630 tors. eta vs tors. theta energy: -67.339 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: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -772.212736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.212736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.212736 (E_RNA) where: Base-Base interactions energy: -528.039 where: short stacking energy: -211.363 Base-Backbone interact. energy: -1.057 local terms energy: -243.116372 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -52.903 flat angles C4'-P-C4' energy: -50.914 flat angles P-C4'-P energy: -41.471 tors. eta vs tors. theta energy: -56.138 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: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -751.880302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.880302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.880302 (E_RNA) where: Base-Base interactions energy: -507.468 where: short stacking energy: -214.074 Base-Backbone interact. energy: 1.839 local terms energy: -246.251795 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -58.026 flat angles P-C4'-P energy: -41.891 tors. eta vs tors. theta energy: -58.698 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: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -625.003157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.003157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.003157 (E_RNA) where: Base-Base interactions energy: -428.632 where: short stacking energy: -178.679 Base-Backbone interact. energy: -1.192 local terms energy: -195.178705 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -36.793 flat angles C4'-P-C4' energy: -50.393 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -46.766 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: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -531.512891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.512891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.512891 (E_RNA) where: Base-Base interactions energy: -315.409 where: short stacking energy: -146.787 Base-Backbone interact. energy: -0.610 local terms energy: -215.493158 where: bonds (distance) C4'-P energy: -59.000 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -50.394 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -25.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -386.893133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.893133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.893133 (E_RNA) where: Base-Base interactions energy: -227.740 where: short stacking energy: -114.125 Base-Backbone interact. energy: 4.010 local terms energy: -163.163150 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -50.967 flat angles C4'-P-C4' energy: -40.445 flat angles P-C4'-P energy: -23.578 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: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1004.761449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.761449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.761449 (E_RNA) where: Base-Base interactions energy: -720.857 where: short stacking energy: -293.037 Base-Backbone interact. energy: -2.414 local terms energy: -281.489740 where: bonds (distance) C4'-P energy: -48.843 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -59.773 flat angles P-C4'-P energy: -41.768 tors. eta vs tors. theta energy: -85.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -920.411666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.411666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.411666 (E_RNA) where: Base-Base interactions energy: -629.246 where: short stacking energy: -265.254 Base-Backbone interact. energy: -1.377 local terms energy: -289.788767 where: bonds (distance) C4'-P energy: -52.792 bonds (distance) P-C4' energy: -46.806 flat angles C4'-P-C4' energy: -67.507 flat angles P-C4'-P energy: -44.884 tors. eta vs tors. theta energy: -77.799 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: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -896.287024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.287024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.287024 (E_RNA) where: Base-Base interactions energy: -611.040 where: short stacking energy: -280.732 Base-Backbone interact. energy: -0.483 local terms energy: -284.763873 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -56.712 flat angles C4'-P-C4' energy: -58.588 flat angles P-C4'-P energy: -42.745 tors. eta vs tors. theta energy: -79.285 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: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -848.511386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.511386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.511386 (E_RNA) where: Base-Base interactions energy: -606.440 where: short stacking energy: -247.138 Base-Backbone interact. energy: 0.580 local terms energy: -242.651811 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -51.924 flat angles C4'-P-C4' energy: -59.264 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -64.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -825.349107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.349107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.349107 (E_RNA) where: Base-Base interactions energy: -564.460 where: short stacking energy: -250.171 Base-Backbone interact. energy: 0.749 local terms energy: -261.638129 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -63.294 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -75.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -779.692719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.692719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.692719 (E_RNA) where: Base-Base interactions energy: -526.238 where: short stacking energy: -243.107 Base-Backbone interact. energy: -0.782 local terms energy: -252.672496 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -49.061 flat angles C4'-P-C4' energy: -54.146 flat angles P-C4'-P energy: -40.306 tors. eta vs tors. theta energy: -64.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -768.602125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.602125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.602125 (E_RNA) where: Base-Base interactions energy: -529.108 where: short stacking energy: -224.433 Base-Backbone interact. energy: -0.679 local terms energy: -238.815298 where: bonds (distance) C4'-P energy: -43.238 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -58.225 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -66.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -633.065837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.065837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.065837 (E_RNA) where: Base-Base interactions energy: -425.035 where: short stacking energy: -179.515 Base-Backbone interact. energy: -0.962 local terms energy: -207.068018 where: bonds (distance) C4'-P energy: -48.820 bonds (distance) P-C4' energy: -46.796 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -46.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -448.418374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.418374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.418374 (E_RNA) where: Base-Base interactions energy: -257.863 where: short stacking energy: -126.383 Base-Backbone interact. energy: -0.542 local terms energy: -190.012721 where: bonds (distance) C4'-P energy: -50.893 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -46.084 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -7.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -343.869033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.869033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.869033 (E_RNA) where: Base-Base interactions energy: -193.523 where: short stacking energy: -105.897 Base-Backbone interact. energy: 3.073 local terms energy: -153.419580 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -48.996 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -4.958 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: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1009.294178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.294178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.294178 (E_RNA) where: Base-Base interactions energy: -720.041 where: short stacking energy: -297.329 Base-Backbone interact. energy: -3.144 local terms energy: -286.109830 where: bonds (distance) C4'-P energy: -50.640 bonds (distance) P-C4' energy: -49.010 flat angles C4'-P-C4' energy: -58.435 flat angles P-C4'-P energy: -42.154 tors. eta vs tors. theta energy: -85.871 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: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -903.279817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.279817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.279817 (E_RNA) where: Base-Base interactions energy: -615.493 where: short stacking energy: -265.404 Base-Backbone interact. energy: -2.961 local terms energy: -284.825734 where: bonds (distance) C4'-P energy: -58.282 bonds (distance) P-C4' energy: -57.872 flat angles C4'-P-C4' energy: -55.437 flat angles P-C4'-P energy: -36.348 tors. eta vs tors. theta energy: -76.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -883.080147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.080147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.080147 (E_RNA) where: Base-Base interactions energy: -595.728 where: short stacking energy: -273.075 Base-Backbone interact. energy: 0.587 local terms energy: -287.939593 where: bonds (distance) C4'-P energy: -49.032 bonds (distance) P-C4' energy: -52.603 flat angles C4'-P-C4' energy: -64.038 flat angles P-C4'-P energy: -39.486 tors. eta vs tors. theta energy: -82.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -867.019973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.019973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.019973 (E_RNA) where: Base-Base interactions energy: -591.332 where: short stacking energy: -251.431 Base-Backbone interact. energy: -0.545 local terms energy: -275.142569 where: bonds (distance) C4'-P energy: -47.287 bonds (distance) P-C4' energy: -52.650 flat angles C4'-P-C4' energy: -57.539 flat angles P-C4'-P energy: -47.139 tors. eta vs tors. theta energy: -70.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -847.748316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.748316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.748316 (E_RNA) where: Base-Base interactions energy: -581.144 where: short stacking energy: -267.800 Base-Backbone interact. energy: 4.511 local terms energy: -271.115236 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -48.619 flat angles C4'-P-C4' energy: -61.950 flat angles P-C4'-P energy: -43.696 tors. eta vs tors. theta energy: -76.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -785.054894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.054894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.054894 (E_RNA) where: Base-Base interactions energy: -526.116 where: short stacking energy: -217.726 Base-Backbone interact. energy: -0.917 local terms energy: -258.022383 where: bonds (distance) C4'-P energy: -50.630 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -62.062 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -65.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -758.221155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.221155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.221155 (E_RNA) where: Base-Base interactions energy: -506.168 where: short stacking energy: -227.229 Base-Backbone interact. energy: -3.987 local terms energy: -248.066131 where: bonds (distance) C4'-P energy: -48.065 bonds (distance) P-C4' energy: -44.013 flat angles C4'-P-C4' energy: -60.081 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -65.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -619.497541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.497541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.497541 (E_RNA) where: Base-Base interactions energy: -427.871 where: short stacking energy: -197.787 Base-Backbone interact. energy: -2.332 local terms energy: -189.294189 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -36.190 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: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -491.523015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.523015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.523015 (E_RNA) where: Base-Base interactions energy: -293.102 where: short stacking energy: -143.075 Base-Backbone interact. energy: -0.651 local terms energy: -197.769449 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -55.788 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -31.764 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: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -325.397142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.397142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.397142 (E_RNA) where: Base-Base interactions energy: -172.294 where: short stacking energy: -114.784 Base-Backbone interact. energy: 0.474 local terms energy: -153.577539 where: bonds (distance) C4'-P energy: -40.220 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -45.196 flat angles P-C4'-P energy: -12.625 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: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1006.975752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.975752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.975752 (E_RNA) where: Base-Base interactions energy: -711.912 where: short stacking energy: -300.642 Base-Backbone interact. energy: -0.595 local terms energy: -294.469516 where: bonds (distance) C4'-P energy: -57.421 bonds (distance) P-C4' energy: -47.273 flat angles C4'-P-C4' energy: -61.418 flat angles P-C4'-P energy: -47.197 tors. eta vs tors. theta energy: -81.160 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: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -889.179894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.179894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.179894 (E_RNA) where: Base-Base interactions energy: -635.168 where: short stacking energy: -262.062 Base-Backbone interact. energy: -0.871 local terms energy: -253.141262 where: bonds (distance) C4'-P energy: -46.253 bonds (distance) P-C4' energy: -39.110 flat angles C4'-P-C4' energy: -57.876 flat angles P-C4'-P energy: -36.981 tors. eta vs tors. theta energy: -72.921 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: 3, replica: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -885.096011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.096011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.096011 (E_RNA) where: Base-Base interactions energy: -609.377 where: short stacking energy: -274.317 Base-Backbone interact. energy: -0.945 local terms energy: -274.774418 where: bonds (distance) C4'-P energy: -55.024 bonds (distance) P-C4' energy: -48.477 flat angles C4'-P-C4' energy: -58.965 flat angles P-C4'-P energy: -36.864 tors. eta vs tors. theta energy: -75.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -849.375605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.375605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.375605 (E_RNA) where: Base-Base interactions energy: -590.364 where: short stacking energy: -237.850 Base-Backbone interact. energy: -3.108 local terms energy: -255.903036 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -54.457 flat angles C4'-P-C4' energy: -58.354 flat angles P-C4'-P energy: -37.347 tors. eta vs tors. theta energy: -59.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -836.304247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.304247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.304247 (E_RNA) where: Base-Base interactions energy: -572.804 where: short stacking energy: -253.609 Base-Backbone interact. energy: 0.490 local terms energy: -263.990827 where: bonds (distance) C4'-P energy: -49.064 bonds (distance) P-C4' energy: -53.750 flat angles C4'-P-C4' energy: -46.060 flat angles P-C4'-P energy: -34.737 tors. eta vs tors. theta energy: -80.380 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: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -789.593932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.593932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.593932 (E_RNA) where: Base-Base interactions energy: -530.324 where: short stacking energy: -234.673 Base-Backbone interact. energy: 1.820 local terms energy: -261.090342 where: bonds (distance) C4'-P energy: -54.110 bonds (distance) P-C4' energy: -48.164 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -42.322 tors. eta vs tors. theta energy: -66.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -733.425279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.425279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.425279 (E_RNA) where: Base-Base interactions energy: -490.932 where: short stacking energy: -213.871 Base-Backbone interact. energy: -1.171 local terms energy: -241.322412 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -39.635 flat angles C4'-P-C4' energy: -58.459 flat angles P-C4'-P energy: -40.795 tors. eta vs tors. theta energy: -59.294 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: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -635.270277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.270277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.270277 (E_RNA) where: Base-Base interactions energy: -441.261 where: short stacking energy: -183.225 Base-Backbone interact. energy: -1.624 local terms energy: -192.385481 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -44.892 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -523.259924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.259924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.259924 (E_RNA) where: Base-Base interactions energy: -325.381 where: short stacking energy: -153.484 Base-Backbone interact. energy: 2.018 local terms energy: -199.896695 where: bonds (distance) C4'-P energy: -44.754 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -45.633 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -30.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -310.219691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.219691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.219691 (E_RNA) where: Base-Base interactions energy: -159.110 where: short stacking energy: -90.161 Base-Backbone interact. energy: 5.637 local terms energy: -156.746829 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -49.898 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -7.059 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: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1019.263155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.263155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.263155 (E_RNA) where: Base-Base interactions energy: -721.044 where: short stacking energy: -302.099 Base-Backbone interact. energy: -2.613 local terms energy: -295.605719 where: bonds (distance) C4'-P energy: -46.665 bonds (distance) P-C4' energy: -56.021 flat angles C4'-P-C4' energy: -61.370 flat angles P-C4'-P energy: -43.958 tors. eta vs tors. theta energy: -87.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -907.523843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.523843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.523843 (E_RNA) where: Base-Base interactions energy: -631.238 where: short stacking energy: -274.589 Base-Backbone interact. energy: -1.630 local terms energy: -274.655546 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -56.921 flat angles C4'-P-C4' energy: -59.520 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -79.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -870.514546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.514546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.514546 (E_RNA) where: Base-Base interactions energy: -603.442 where: short stacking energy: -273.020 Base-Backbone interact. energy: -2.505 local terms energy: -264.566985 where: bonds (distance) C4'-P energy: -47.261 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -51.634 flat angles P-C4'-P energy: -45.355 tors. eta vs tors. theta energy: -77.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -846.828631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.828631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.828631 (E_RNA) where: Base-Base interactions energy: -593.289 where: short stacking energy: -227.695 Base-Backbone interact. energy: -1.909 local terms energy: -251.629809 where: bonds (distance) C4'-P energy: -56.243 bonds (distance) P-C4' energy: -51.885 flat angles C4'-P-C4' energy: -53.991 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -57.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -819.254831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.254831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.254831 (E_RNA) where: Base-Base interactions energy: -554.284 where: short stacking energy: -256.323 Base-Backbone interact. energy: -0.075 local terms energy: -264.895667 where: bonds (distance) C4'-P energy: -50.279 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -51.778 flat angles P-C4'-P energy: -40.114 tors. eta vs tors. theta energy: -78.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -767.679947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.679947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.679947 (E_RNA) where: Base-Base interactions energy: -544.319 where: short stacking energy: -217.692 Base-Backbone interact. energy: 0.792 local terms energy: -224.153004 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -35.771 flat angles C4'-P-C4' energy: -57.305 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -51.715 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: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -714.249742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.249742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.249742 (E_RNA) where: Base-Base interactions energy: -494.449 where: short stacking energy: -222.859 Base-Backbone interact. energy: 1.327 local terms energy: -221.127713 where: bonds (distance) C4'-P energy: -44.056 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -62.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -646.071595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.071595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.071595 (E_RNA) where: Base-Base interactions energy: -434.853 where: short stacking energy: -191.353 Base-Backbone interact. energy: -1.044 local terms energy: -210.174824 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -49.936 flat angles C4'-P-C4' energy: -41.405 flat angles P-C4'-P energy: -36.745 tors. eta vs tors. theta energy: -36.923 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: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -481.824504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.824504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.824504 (E_RNA) where: Base-Base interactions energy: -312.558 where: short stacking energy: -155.702 Base-Backbone interact. energy: 0.972 local terms energy: -170.238734 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -33.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -310.813531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.813531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.813531 (E_RNA) where: Base-Base interactions energy: -167.359 where: short stacking energy: -78.732 Base-Backbone interact. energy: -0.627 local terms energy: -142.828431 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: 2.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1020.865658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.865658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.865658 (E_RNA) where: Base-Base interactions energy: -721.332 where: short stacking energy: -291.458 Base-Backbone interact. energy: -3.462 local terms energy: -296.071097 where: bonds (distance) C4'-P energy: -54.281 bonds (distance) P-C4' energy: -57.439 flat angles C4'-P-C4' energy: -60.628 flat angles P-C4'-P energy: -45.909 tors. eta vs tors. theta energy: -77.814 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: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -910.147611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.147611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.147611 (E_RNA) where: Base-Base interactions energy: -628.054 where: short stacking energy: -271.849 Base-Backbone interact. energy: -1.252 local terms energy: -280.842041 where: bonds (distance) C4'-P energy: -48.041 bonds (distance) P-C4' energy: -58.796 flat angles C4'-P-C4' energy: -61.954 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -80.328 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: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -864.880677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.880677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.880677 (E_RNA) where: Base-Base interactions energy: -582.533 where: short stacking energy: -260.578 Base-Backbone interact. energy: -2.758 local terms energy: -279.589564 where: bonds (distance) C4'-P energy: -52.782 bonds (distance) P-C4' energy: -52.984 flat angles C4'-P-C4' energy: -59.776 flat angles P-C4'-P energy: -38.219 tors. eta vs tors. theta energy: -75.829 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: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -852.923299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.923299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.923299 (E_RNA) where: Base-Base interactions energy: -586.477 where: short stacking energy: -264.668 Base-Backbone interact. energy: -0.306 local terms energy: -266.139846 where: bonds (distance) C4'-P energy: -48.968 bonds (distance) P-C4' energy: -55.479 flat angles C4'-P-C4' energy: -56.559 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -78.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -853.321189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.321189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.321189 (E_RNA) where: Base-Base interactions energy: -579.928 where: short stacking energy: -251.373 Base-Backbone interact. energy: -1.250 local terms energy: -272.143121 where: bonds (distance) C4'-P energy: -55.761 bonds (distance) P-C4' energy: -47.100 flat angles C4'-P-C4' energy: -59.817 flat angles P-C4'-P energy: -38.972 tors. eta vs tors. theta energy: -70.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -779.807648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.807648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.807648 (E_RNA) where: Base-Base interactions energy: -542.860 where: short stacking energy: -226.448 Base-Backbone interact. energy: -2.040 local terms energy: -234.907551 where: bonds (distance) C4'-P energy: -44.972 bonds (distance) P-C4' energy: -50.674 flat angles C4'-P-C4' energy: -53.435 flat angles P-C4'-P energy: -33.397 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -736.930050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.930050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.930050 (E_RNA) where: Base-Base interactions energy: -503.452 where: short stacking energy: -238.710 Base-Backbone interact. energy: -1.153 local terms energy: -232.324540 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -51.324 flat angles C4'-P-C4' energy: -57.720 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -57.909 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: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -613.887812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.887812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.887812 (E_RNA) where: Base-Base interactions energy: -407.187 where: short stacking energy: -182.458 Base-Backbone interact. energy: -0.878 local terms energy: -205.822043 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -50.300 flat angles P-C4'-P energy: -39.346 tors. eta vs tors. theta energy: -35.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -497.200365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.200365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.200365 (E_RNA) where: Base-Base interactions energy: -309.046 where: short stacking energy: -153.787 Base-Backbone interact. energy: 0.135 local terms energy: -188.289455 where: bonds (distance) C4'-P energy: -43.349 bonds (distance) P-C4' energy: -54.496 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -27.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -340.847278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.847278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.847278 (E_RNA) where: Base-Base interactions energy: -175.897 where: short stacking energy: -95.099 Base-Backbone interact. energy: -1.342 local terms energy: -163.608132 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -49.605 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -13.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1021.741874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.741874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.741874 (E_RNA) where: Base-Base interactions energy: -718.946 where: short stacking energy: -298.925 Base-Backbone interact. energy: -2.782 local terms energy: -300.013387 where: bonds (distance) C4'-P energy: -61.304 bonds (distance) P-C4' energy: -57.439 flat angles C4'-P-C4' energy: -59.204 flat angles P-C4'-P energy: -40.996 tors. eta vs tors. theta energy: -81.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -901.372993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.372993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.372993 (E_RNA) where: Base-Base interactions energy: -617.637 where: short stacking energy: -254.183 Base-Backbone interact. energy: -2.003 local terms energy: -281.732750 where: bonds (distance) C4'-P energy: -56.030 bonds (distance) P-C4' energy: -55.301 flat angles C4'-P-C4' energy: -55.524 flat angles P-C4'-P energy: -41.750 tors. eta vs tors. theta energy: -73.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -895.031717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.031717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.031717 (E_RNA) where: Base-Base interactions energy: -613.879 where: short stacking energy: -282.150 Base-Backbone interact. energy: -1.055 local terms energy: -280.097702 where: bonds (distance) C4'-P energy: -50.304 bonds (distance) P-C4' energy: -50.480 flat angles C4'-P-C4' energy: -56.183 flat angles P-C4'-P energy: -40.046 tors. eta vs tors. theta energy: -83.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -864.079165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.079165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.079165 (E_RNA) where: Base-Base interactions energy: -610.100 where: short stacking energy: -265.654 Base-Backbone interact. energy: -2.583 local terms energy: -251.396565 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -51.604 flat angles C4'-P-C4' energy: -55.119 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -70.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -820.354660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.354660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.354660 (E_RNA) where: Base-Base interactions energy: -568.777 where: short stacking energy: -242.110 Base-Backbone interact. energy: -2.128 local terms energy: -249.448963 where: bonds (distance) C4'-P energy: -48.970 bonds (distance) P-C4' energy: -49.835 flat angles C4'-P-C4' energy: -53.110 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -68.412 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: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -816.328375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.328375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.328375 (E_RNA) where: Base-Base interactions energy: -594.361 where: short stacking energy: -262.184 Base-Backbone interact. energy: -1.895 local terms energy: -220.072367 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -55.138 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -68.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -770.155379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.155379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.155379 (E_RNA) where: Base-Base interactions energy: -544.300 where: short stacking energy: -243.979 Base-Backbone interact. energy: -0.664 local terms energy: -225.191402 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -54.412 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -65.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -620.703299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.703299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.703299 (E_RNA) where: Base-Base interactions energy: -420.478 where: short stacking energy: -171.512 Base-Backbone interact. energy: 3.064 local terms energy: -203.289151 where: bonds (distance) C4'-P energy: -47.391 bonds (distance) P-C4' energy: -43.034 flat angles C4'-P-C4' energy: -45.020 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -35.710 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: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -543.806739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.806739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.806739 (E_RNA) where: Base-Base interactions energy: -377.257 where: short stacking energy: -173.570 Base-Backbone interact. energy: -0.416 local terms energy: -166.133696 where: bonds (distance) C4'-P energy: -51.255 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -22.529 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: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -336.315209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.315209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.315209 (E_RNA) where: Base-Base interactions energy: -185.533 where: short stacking energy: -95.471 Base-Backbone interact. energy: -0.969 local terms energy: -149.813336 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -0.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1025.315627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.315627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.315627 (E_RNA) where: Base-Base interactions energy: -710.224 where: short stacking energy: -294.760 Base-Backbone interact. energy: -2.547 local terms energy: -312.544142 where: bonds (distance) C4'-P energy: -59.116 bonds (distance) P-C4' energy: -58.815 flat angles C4'-P-C4' energy: -62.337 flat angles P-C4'-P energy: -46.091 tors. eta vs tors. theta energy: -86.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -889.497565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.497565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.497565 (E_RNA) where: Base-Base interactions energy: -610.335 where: short stacking energy: -277.997 Base-Backbone interact. energy: 0.563 local terms energy: -279.725894 where: bonds (distance) C4'-P energy: -51.278 bonds (distance) P-C4' energy: -48.324 flat angles C4'-P-C4' energy: -61.225 flat angles P-C4'-P energy: -44.206 tors. eta vs tors. theta energy: -74.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -894.657279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.657279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.657279 (E_RNA) where: Base-Base interactions energy: -619.483 where: short stacking energy: -272.051 Base-Backbone interact. energy: -0.673 local terms energy: -274.501436 where: bonds (distance) C4'-P energy: -55.055 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -59.870 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -79.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -864.501226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.501226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.501226 (E_RNA) where: Base-Base interactions energy: -593.296 where: short stacking energy: -269.762 Base-Backbone interact. energy: 0.328 local terms energy: -271.533363 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -59.324 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -39.113 tors. eta vs tors. theta energy: -79.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -830.092465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.092465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.092465 (E_RNA) where: Base-Base interactions energy: -575.319 where: short stacking energy: -236.987 Base-Backbone interact. energy: -0.552 local terms energy: -254.221623 where: bonds (distance) C4'-P energy: -54.070 bonds (distance) P-C4' energy: -54.404 flat angles C4'-P-C4' energy: -48.471 flat angles P-C4'-P energy: -40.579 tors. eta vs tors. theta energy: -56.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -786.627115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.627115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.627115 (E_RNA) where: Base-Base interactions energy: -522.141 where: short stacking energy: -237.055 Base-Backbone interact. energy: -0.342 local terms energy: -264.144247 where: bonds (distance) C4'-P energy: -49.329 bonds (distance) P-C4' energy: -57.693 flat angles C4'-P-C4' energy: -52.707 flat angles P-C4'-P energy: -39.189 tors. eta vs tors. theta energy: -65.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -803.655194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.655194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.655194 (E_RNA) where: Base-Base interactions energy: -568.465 where: short stacking energy: -241.841 Base-Backbone interact. energy: -0.516 local terms energy: -234.674400 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -51.402 flat angles P-C4'-P energy: -39.778 tors. eta vs tors. theta energy: -64.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -643.709715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.709715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.709715 (E_RNA) where: Base-Base interactions energy: -436.090 where: short stacking energy: -187.439 Base-Backbone interact. energy: -0.817 local terms energy: -206.802882 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -49.299 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -38.722 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: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -480.376096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.376096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.376096 (E_RNA) where: Base-Base interactions energy: -285.396 where: short stacking energy: -139.167 Base-Backbone interact. energy: -0.953 local terms energy: -194.027489 where: bonds (distance) C4'-P energy: -48.990 bonds (distance) P-C4' energy: -53.006 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -22.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -334.525676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.525676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.525676 (E_RNA) where: Base-Base interactions energy: -195.487 where: short stacking energy: -126.132 Base-Backbone interact. energy: -0.989 local terms energy: -138.049729 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: -17.436 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: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1027.945646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.945646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.945646 (E_RNA) where: Base-Base interactions energy: -733.547 where: short stacking energy: -303.268 Base-Backbone interact. energy: -3.122 local terms energy: -291.277174 where: bonds (distance) C4'-P energy: -53.395 bonds (distance) P-C4' energy: -52.559 flat angles C4'-P-C4' energy: -55.288 flat angles P-C4'-P energy: -45.815 tors. eta vs tors. theta energy: -84.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -894.286875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.286875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.286875 (E_RNA) where: Base-Base interactions energy: -606.885 where: short stacking energy: -269.630 Base-Backbone interact. energy: -1.181 local terms energy: -286.220882 where: bonds (distance) C4'-P energy: -51.632 bonds (distance) P-C4' energy: -60.059 flat angles C4'-P-C4' energy: -60.415 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -75.647 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: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -905.275928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.275928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.275928 (E_RNA) where: Base-Base interactions energy: -631.093 where: short stacking energy: -258.501 Base-Backbone interact. energy: -1.072 local terms energy: -273.111096 where: bonds (distance) C4'-P energy: -52.781 bonds (distance) P-C4' energy: -51.789 flat angles C4'-P-C4' energy: -54.627 flat angles P-C4'-P energy: -39.561 tors. eta vs tors. theta energy: -74.354 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: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -850.684577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.684577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.684577 (E_RNA) where: Base-Base interactions energy: -571.659 where: short stacking energy: -271.498 Base-Backbone interact. energy: -0.648 local terms energy: -278.377922 where: bonds (distance) C4'-P energy: -47.701 bonds (distance) P-C4' energy: -52.922 flat angles C4'-P-C4' energy: -61.323 flat angles P-C4'-P energy: -35.790 tors. eta vs tors. theta energy: -80.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -825.228391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.228391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.228391 (E_RNA) where: Base-Base interactions energy: -582.054 where: short stacking energy: -240.914 Base-Backbone interact. energy: -0.562 local terms energy: -242.612549 where: bonds (distance) C4'-P energy: -46.466 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -54.307 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: -67.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -767.257985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.257985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.257985 (E_RNA) where: Base-Base interactions energy: -528.927 where: short stacking energy: -231.376 Base-Backbone interact. energy: 0.479 local terms energy: -238.809315 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -49.198 flat angles C4'-P-C4' energy: -53.553 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -68.931 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: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -807.372020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.372020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.372020 (E_RNA) where: Base-Base interactions energy: -561.990 where: short stacking energy: -223.103 Base-Backbone interact. energy: -2.204 local terms energy: -243.178213 where: bonds (distance) C4'-P energy: -59.074 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -52.984 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -57.713 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: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -566.142190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.142190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.142190 (E_RNA) where: Base-Base interactions energy: -369.045 where: short stacking energy: -163.723 Base-Backbone interact. energy: 0.629 local terms energy: -197.726542 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -52.137 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -470.854130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.854130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.854130 (E_RNA) where: Base-Base interactions energy: -294.222 where: short stacking energy: -129.552 Base-Backbone interact. energy: -1.340 local terms energy: -175.292434 where: bonds (distance) C4'-P energy: -34.563 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -30.970 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: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -313.970503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.970503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.970503 (E_RNA) where: Base-Base interactions energy: -172.143 where: short stacking energy: -102.378 Base-Backbone interact. energy: -0.999 local terms energy: -140.828364 where: bonds (distance) C4'-P energy: -39.416 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -8.391 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: 415 Temperature: 0.900000 Total energy: -1023.619737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.619737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.619737 (E_RNA) where: Base-Base interactions energy: -729.084 where: short stacking energy: -295.884 Base-Backbone interact. energy: -1.966 local terms energy: -292.569927 where: bonds (distance) C4'-P energy: -53.204 bonds (distance) P-C4' energy: -57.089 flat angles C4'-P-C4' energy: -60.194 flat angles P-C4'-P energy: -40.632 tors. eta vs tors. theta energy: -81.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -906.522978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.522978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.522978 (E_RNA) where: Base-Base interactions energy: -626.590 where: short stacking energy: -271.814 Base-Backbone interact. energy: -2.028 local terms energy: -277.904678 where: bonds (distance) C4'-P energy: -50.684 bonds (distance) P-C4' energy: -53.420 flat angles C4'-P-C4' energy: -60.925 flat angles P-C4'-P energy: -36.099 tors. eta vs tors. theta energy: -76.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -872.891846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.891846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.891846 (E_RNA) where: Base-Base interactions energy: -592.534 where: short stacking energy: -281.137 Base-Backbone interact. energy: 0.427 local terms energy: -280.784833 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -51.999 flat angles C4'-P-C4' energy: -59.436 flat angles P-C4'-P energy: -40.945 tors. eta vs tors. theta energy: -79.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -852.401838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.401838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.401838 (E_RNA) where: Base-Base interactions energy: -586.505 where: short stacking energy: -239.140 Base-Backbone interact. energy: -1.507 local terms energy: -264.389944 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -53.857 flat angles C4'-P-C4' energy: -60.384 flat angles P-C4'-P energy: -42.981 tors. eta vs tors. theta energy: -68.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -840.146949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.146949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.146949 (E_RNA) where: Base-Base interactions energy: -585.401 where: short stacking energy: -276.428 Base-Backbone interact. energy: 1.843 local terms energy: -256.588225 where: bonds (distance) C4'-P energy: -47.834 bonds (distance) P-C4' energy: -43.209 flat angles C4'-P-C4' energy: -49.019 flat angles P-C4'-P energy: -38.174 tors. eta vs tors. theta energy: -78.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -830.479861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.479861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.479861 (E_RNA) where: Base-Base interactions energy: -587.952 where: short stacking energy: -250.730 Base-Backbone interact. energy: -1.611 local terms energy: -240.917232 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -72.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -753.572002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.572002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.572002 (E_RNA) where: Base-Base interactions energy: -510.321 where: short stacking energy: -223.402 Base-Backbone interact. energy: -0.959 local terms energy: -242.291266 where: bonds (distance) C4'-P energy: -47.494 bonds (distance) P-C4' energy: -35.538 flat angles C4'-P-C4' energy: -58.439 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -68.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -568.447196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.447196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.447196 (E_RNA) where: Base-Base interactions energy: -362.868 where: short stacking energy: -158.422 Base-Backbone interact. energy: -1.053 local terms energy: -204.526347 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -57.626 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -33.380 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: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -465.526046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.526046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.526046 (E_RNA) where: Base-Base interactions energy: -296.044 where: short stacking energy: -130.201 Base-Backbone interact. energy: -2.145 local terms energy: -167.337328 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -48.325 flat angles C4'-P-C4' energy: -37.934 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -12.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -324.088439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.088439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.088439 (E_RNA) where: Base-Base interactions energy: -154.647 where: short stacking energy: -94.723 Base-Backbone interact. energy: -1.796 local terms energy: -167.645532 where: bonds (distance) C4'-P energy: -49.814 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -46.224 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -9.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1026.204816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.204816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.204816 (E_RNA) where: Base-Base interactions energy: -733.653 where: short stacking energy: -300.542 Base-Backbone interact. energy: -1.597 local terms energy: -290.954581 where: bonds (distance) C4'-P energy: -48.219 bonds (distance) P-C4' energy: -56.122 flat angles C4'-P-C4' energy: -62.484 flat angles P-C4'-P energy: -38.194 tors. eta vs tors. theta energy: -85.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -918.973076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.973076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.973076 (E_RNA) where: Base-Base interactions energy: -622.265 where: short stacking energy: -290.247 Base-Backbone interact. energy: -3.422 local terms energy: -293.285566 where: bonds (distance) C4'-P energy: -56.402 bonds (distance) P-C4' energy: -51.679 flat angles C4'-P-C4' energy: -62.162 flat angles P-C4'-P energy: -38.038 tors. eta vs tors. theta energy: -85.005 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: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -885.249590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.249590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.249590 (E_RNA) where: Base-Base interactions energy: -611.697 where: short stacking energy: -252.607 Base-Backbone interact. energy: -0.832 local terms energy: -272.720094 where: bonds (distance) C4'-P energy: -50.095 bonds (distance) P-C4' energy: -55.781 flat angles C4'-P-C4' energy: -54.464 flat angles P-C4'-P energy: -39.175 tors. eta vs tors. theta energy: -73.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -859.925981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.925981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.925981 (E_RNA) where: Base-Base interactions energy: -575.728 where: short stacking energy: -288.560 Base-Backbone interact. energy: 1.685 local terms energy: -285.883374 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -65.005 flat angles P-C4'-P energy: -45.190 tors. eta vs tors. theta energy: -83.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -856.364552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.364552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.364552 (E_RNA) where: Base-Base interactions energy: -594.596 where: short stacking energy: -249.233 Base-Backbone interact. energy: -1.641 local terms energy: -260.128001 where: bonds (distance) C4'-P energy: -46.407 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -56.840 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -74.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -805.122209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.122209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.122209 (E_RNA) where: Base-Base interactions energy: -537.780 where: short stacking energy: -251.877 Base-Backbone interact. energy: -0.586 local terms energy: -266.755859 where: bonds (distance) C4'-P energy: -53.454 bonds (distance) P-C4' energy: -49.682 flat angles C4'-P-C4' energy: -63.464 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -70.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -732.518252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.518252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.518252 (E_RNA) where: Base-Base interactions energy: -505.725 where: short stacking energy: -212.936 Base-Backbone interact. energy: 1.741 local terms energy: -228.534263 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -48.020 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -58.715 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: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -594.124569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.124569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.124569 (E_RNA) where: Base-Base interactions energy: -377.323 where: short stacking energy: -162.875 Base-Backbone interact. energy: -1.797 local terms energy: -215.004416 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -44.814 flat angles C4'-P-C4' energy: -53.354 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -43.138 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: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -510.189800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.189800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.189800 (E_RNA) where: Base-Base interactions energy: -331.033 where: short stacking energy: -158.166 Base-Backbone interact. energy: -0.325 local terms energy: -178.832059 where: bonds (distance) C4'-P energy: -46.083 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -21.296 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: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -346.628394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.628394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.628394 (E_RNA) where: Base-Base interactions energy: -179.530 where: short stacking energy: -96.435 Base-Backbone interact. energy: 1.441 local terms energy: -168.538819 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -49.426 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -32.090 tors. eta vs tors. theta energy: -2.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1012.118351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.118351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.118351 (E_RNA) where: Base-Base interactions energy: -721.440 where: short stacking energy: -290.330 Base-Backbone interact. energy: 0.679 local terms energy: -291.357167 where: bonds (distance) C4'-P energy: -54.319 bonds (distance) P-C4' energy: -57.284 flat angles C4'-P-C4' energy: -57.878 flat angles P-C4'-P energy: -42.260 tors. eta vs tors. theta energy: -79.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -905.239595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.239595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.239595 (E_RNA) where: Base-Base interactions energy: -629.954 where: short stacking energy: -266.844 Base-Backbone interact. energy: -2.170 local terms energy: -273.115442 where: bonds (distance) C4'-P energy: -45.444 bonds (distance) P-C4' energy: -49.326 flat angles C4'-P-C4' energy: -61.889 flat angles P-C4'-P energy: -41.644 tors. eta vs tors. theta energy: -74.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -895.310504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.310504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.310504 (E_RNA) where: Base-Base interactions energy: -619.048 where: short stacking energy: -252.492 Base-Backbone interact. energy: -0.641 local terms energy: -275.621078 where: bonds (distance) C4'-P energy: -51.623 bonds (distance) P-C4' energy: -56.984 flat angles C4'-P-C4' energy: -58.997 flat angles P-C4'-P energy: -39.620 tors. eta vs tors. theta energy: -68.397 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: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -866.567147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.567147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.567147 (E_RNA) where: Base-Base interactions energy: -578.279 where: short stacking energy: -283.740 Base-Backbone interact. energy: 0.658 local terms energy: -288.946271 where: bonds (distance) C4'-P energy: -49.514 bonds (distance) P-C4' energy: -53.899 flat angles C4'-P-C4' energy: -62.185 flat angles P-C4'-P energy: -44.102 tors. eta vs tors. theta energy: -79.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -841.024686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.024686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.024686 (E_RNA) where: Base-Base interactions energy: -587.483 where: short stacking energy: -243.689 Base-Backbone interact. energy: -1.013 local terms energy: -252.528514 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -51.265 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -39.380 tors. eta vs tors. theta energy: -71.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -777.621295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.621295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.621295 (E_RNA) where: Base-Base interactions energy: -520.753 where: short stacking energy: -225.101 Base-Backbone interact. energy: -0.590 local terms energy: -256.277871 where: bonds (distance) C4'-P energy: -55.957 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -56.339 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -62.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -750.735295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.735295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.735295 (E_RNA) where: Base-Base interactions energy: -521.374 where: short stacking energy: -251.693 Base-Backbone interact. energy: 3.489 local terms energy: -232.850061 where: bonds (distance) C4'-P energy: -37.777 bonds (distance) P-C4' energy: -49.607 flat angles C4'-P-C4' energy: -46.437 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -66.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -592.075682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.075682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.075682 (E_RNA) where: Base-Base interactions energy: -393.437 where: short stacking energy: -153.644 Base-Backbone interact. energy: -2.505 local terms energy: -196.133180 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -53.492 flat angles C4'-P-C4' energy: -51.501 flat angles P-C4'-P energy: -27.409 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: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -471.323128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.323128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.323128 (E_RNA) where: Base-Base interactions energy: -297.573 where: short stacking energy: -137.525 Base-Backbone interact. energy: 0.249 local terms energy: -173.999118 where: bonds (distance) C4'-P energy: -48.237 bonds (distance) P-C4' energy: -49.609 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -12.555 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: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -339.732413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.732413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.732413 (E_RNA) where: Base-Base interactions energy: -177.831 where: short stacking energy: -124.902 Base-Backbone interact. energy: -0.858 local terms energy: -161.043938 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -14.549 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: 418 Temperature: 0.900000 Total energy: -1009.572817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.572817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.572817 (E_RNA) where: Base-Base interactions energy: -722.718 where: short stacking energy: -282.726 Base-Backbone interact. energy: -0.213 local terms energy: -286.642327 where: bonds (distance) C4'-P energy: -49.857 bonds (distance) P-C4' energy: -53.894 flat angles C4'-P-C4' energy: -60.468 flat angles P-C4'-P energy: -42.382 tors. eta vs tors. theta energy: -80.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -912.394439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.394439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.394439 (E_RNA) where: Base-Base interactions energy: -638.437 where: short stacking energy: -265.716 Base-Backbone interact. energy: -0.758 local terms energy: -273.199219 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -53.926 flat angles C4'-P-C4' energy: -56.119 flat angles P-C4'-P energy: -42.472 tors. eta vs tors. theta energy: -77.568 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: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -884.783111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.783111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.783111 (E_RNA) where: Base-Base interactions energy: -600.863 where: short stacking energy: -264.066 Base-Backbone interact. energy: -2.029 local terms energy: -281.891548 where: bonds (distance) C4'-P energy: -50.098 bonds (distance) P-C4' energy: -55.881 flat angles C4'-P-C4' energy: -59.323 flat angles P-C4'-P energy: -41.046 tors. eta vs tors. theta energy: -75.543 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: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -858.202702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.202702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.202702 (E_RNA) where: Base-Base interactions energy: -577.829 where: short stacking energy: -267.789 Base-Backbone interact. energy: -1.002 local terms energy: -279.372581 where: bonds (distance) C4'-P energy: -53.225 bonds (distance) P-C4' energy: -52.327 flat angles C4'-P-C4' energy: -57.204 flat angles P-C4'-P energy: -41.091 tors. eta vs tors. theta energy: -75.525 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: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -849.335519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.335519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.335519 (E_RNA) where: Base-Base interactions energy: -587.403 where: short stacking energy: -251.739 Base-Backbone interact. energy: -1.578 local terms energy: -260.353902 where: bonds (distance) C4'-P energy: -48.695 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -62.608 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -69.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -780.732959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.732959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.732959 (E_RNA) where: Base-Base interactions energy: -547.476 where: short stacking energy: -239.077 Base-Backbone interact. energy: 0.006 local terms energy: -233.263081 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -33.968 flat angles C4'-P-C4' energy: -54.594 flat angles P-C4'-P energy: -36.902 tors. eta vs tors. theta energy: -61.370 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: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -760.938761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.938761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.938761 (E_RNA) where: Base-Base interactions energy: -510.442 where: short stacking energy: -247.903 Base-Backbone interact. energy: -0.747 local terms energy: -249.749616 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -41.989 flat angles C4'-P-C4' energy: -54.555 flat angles P-C4'-P energy: -39.781 tors. eta vs tors. theta energy: -68.301 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: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -593.373869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.373869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.373869 (E_RNA) where: Base-Base interactions energy: -401.685 where: short stacking energy: -176.750 Base-Backbone interact. energy: 5.972 local terms energy: -197.660855 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -432.175676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.175676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.175676 (E_RNA) where: Base-Base interactions energy: -254.790 where: short stacking energy: -112.677 Base-Backbone interact. energy: -0.642 local terms energy: -176.744150 where: bonds (distance) C4'-P energy: -55.006 bonds (distance) P-C4' energy: -53.742 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -6.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -345.798906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.798906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.798906 (E_RNA) where: Base-Base interactions energy: -187.207 where: short stacking energy: -113.035 Base-Backbone interact. energy: -0.812 local terms energy: -157.780110 where: bonds (distance) C4'-P energy: -48.053 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -10.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1026.190028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.190028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.190028 (E_RNA) where: Base-Base interactions energy: -730.947 where: short stacking energy: -289.724 Base-Backbone interact. energy: -1.525 local terms energy: -293.718253 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -58.180 flat angles C4'-P-C4' energy: -60.900 flat angles P-C4'-P energy: -46.968 tors. eta vs tors. theta energy: -81.119 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: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -909.546583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.546583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.546583 (E_RNA) where: Base-Base interactions energy: -639.614 where: short stacking energy: -267.180 Base-Backbone interact. energy: -3.175 local terms energy: -266.757081 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -54.521 flat angles P-C4'-P energy: -43.399 tors. eta vs tors. theta energy: -73.631 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: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -888.396961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.396961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.396961 (E_RNA) where: Base-Base interactions energy: -614.231 where: short stacking energy: -264.104 Base-Backbone interact. energy: -2.419 local terms energy: -271.747417 where: bonds (distance) C4'-P energy: -54.998 bonds (distance) P-C4' energy: -50.294 flat angles C4'-P-C4' energy: -56.521 flat angles P-C4'-P energy: -39.303 tors. eta vs tors. theta energy: -70.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -865.443742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.443742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.443742 (E_RNA) where: Base-Base interactions energy: -607.440 where: short stacking energy: -270.817 Base-Backbone interact. energy: 0.085 local terms energy: -258.088016 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -58.942 flat angles P-C4'-P energy: -38.330 tors. eta vs tors. theta energy: -73.951 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: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -841.154758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.154758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.154758 (E_RNA) where: Base-Base interactions energy: -582.075 where: short stacking energy: -236.332 Base-Backbone interact. energy: -2.087 local terms energy: -256.991857 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -50.170 flat angles C4'-P-C4' energy: -59.754 flat angles P-C4'-P energy: -36.086 tors. eta vs tors. theta energy: -69.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -784.151386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.151386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.151386 (E_RNA) where: Base-Base interactions energy: -523.627 where: short stacking energy: -246.756 Base-Backbone interact. energy: -0.663 local terms energy: -259.861552 where: bonds (distance) C4'-P energy: -47.651 bonds (distance) P-C4' energy: -58.397 flat angles C4'-P-C4' energy: -48.137 flat angles P-C4'-P energy: -37.958 tors. eta vs tors. theta energy: -67.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -760.715116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.715116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.715116 (E_RNA) where: Base-Base interactions energy: -534.048 where: short stacking energy: -232.639 Base-Backbone interact. energy: 0.402 local terms energy: -227.069041 where: bonds (distance) C4'-P energy: -51.615 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -47.347 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -59.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -640.106237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.106237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.106237 (E_RNA) where: Base-Base interactions energy: -412.434 where: short stacking energy: -167.048 Base-Backbone interact. energy: 0.588 local terms energy: -228.259726 where: bonds (distance) C4'-P energy: -52.595 bonds (distance) P-C4' energy: -52.661 flat angles C4'-P-C4' energy: -49.533 flat angles P-C4'-P energy: -34.301 tors. eta vs tors. theta energy: -39.170 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: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -453.205253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.205253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.205253 (E_RNA) where: Base-Base interactions energy: -274.187 where: short stacking energy: -126.910 Base-Backbone interact. energy: 0.807 local terms energy: -179.824673 where: bonds (distance) C4'-P energy: -48.908 bonds (distance) P-C4' energy: -49.755 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -22.060 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: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -337.874797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.874797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.874797 (E_RNA) where: Base-Base interactions energy: -180.021 where: short stacking energy: -81.848 Base-Backbone interact. energy: -2.856 local terms energy: -154.997792 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -51.977 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: 7.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1019.945283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.945283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.945283 (E_RNA) where: Base-Base interactions energy: -715.896 where: short stacking energy: -293.550 Base-Backbone interact. energy: -2.535 local terms energy: -301.514746 where: bonds (distance) C4'-P energy: -51.570 bonds (distance) P-C4' energy: -57.735 flat angles C4'-P-C4' energy: -58.545 flat angles P-C4'-P energy: -46.576 tors. eta vs tors. theta energy: -87.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -898.004639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.004639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.004639 (E_RNA) where: Base-Base interactions energy: -608.002 where: short stacking energy: -259.592 Base-Backbone interact. energy: -2.595 local terms energy: -287.407808 where: bonds (distance) C4'-P energy: -56.183 bonds (distance) P-C4' energy: -55.723 flat angles C4'-P-C4' energy: -54.038 flat angles P-C4'-P energy: -46.629 tors. eta vs tors. theta energy: -74.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -872.755025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.755025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.755025 (E_RNA) where: Base-Base interactions energy: -617.917 where: short stacking energy: -266.826 Base-Backbone interact. energy: -1.199 local terms energy: -253.638767 where: bonds (distance) C4'-P energy: -33.963 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -59.035 flat angles P-C4'-P energy: -44.917 tors. eta vs tors. theta energy: -71.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -858.825240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.825240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.825240 (E_RNA) where: Base-Base interactions energy: -598.426 where: short stacking energy: -267.586 Base-Backbone interact. energy: -0.275 local terms energy: -260.124233 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -64.187 flat angles P-C4'-P energy: -41.768 tors. eta vs tors. theta energy: -68.414 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: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -842.774649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.774649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.774649 (E_RNA) where: Base-Base interactions energy: -573.003 where: short stacking energy: -244.131 Base-Backbone interact. energy: 0.353 local terms energy: -270.125037 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -59.015 flat angles C4'-P-C4' energy: -58.519 flat angles P-C4'-P energy: -39.462 tors. eta vs tors. theta energy: -69.872 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: 420 Temperature: 1.150000 Total energy: -798.006335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.006335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.006335 (E_RNA) where: Base-Base interactions energy: -539.471 where: short stacking energy: -233.461 Base-Backbone interact. energy: -1.278 local terms energy: -257.257206 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -54.924 flat angles C4'-P-C4' energy: -60.421 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -67.246 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: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -747.309933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.309933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.309933 (E_RNA) where: Base-Base interactions energy: -511.457 where: short stacking energy: -216.693 Base-Backbone interact. energy: -0.323 local terms energy: -235.529985 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -47.797 flat angles C4'-P-C4' energy: -53.424 flat angles P-C4'-P energy: -35.118 tors. eta vs tors. theta energy: -57.884 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: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -570.594980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.594980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.594980 (E_RNA) where: Base-Base interactions energy: -388.151 where: short stacking energy: -179.455 Base-Backbone interact. energy: -1.527 local terms energy: -180.916676 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -40.506 tors. eta vs tors. theta energy: -35.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -496.332748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.332748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.332748 (E_RNA) where: Base-Base interactions energy: -296.764 where: short stacking energy: -135.084 Base-Backbone interact. energy: -0.890 local terms energy: -198.678893 where: bonds (distance) C4'-P energy: -46.016 bonds (distance) P-C4' energy: -50.136 flat angles C4'-P-C4' energy: -47.326 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -33.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -378.318360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.318360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.318360 (E_RNA) where: Base-Base interactions energy: -210.592 where: short stacking energy: -102.097 Base-Backbone interact. energy: 1.758 local terms energy: -169.484712 where: bonds (distance) C4'-P energy: -57.291 bonds (distance) P-C4' energy: -42.166 flat angles C4'-P-C4' energy: -38.889 flat angles P-C4'-P energy: -22.081 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: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1007.095357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.095357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.095357 (E_RNA) where: Base-Base interactions energy: -704.127 where: short stacking energy: -294.258 Base-Backbone interact. energy: -1.721 local terms energy: -301.247451 where: bonds (distance) C4'-P energy: -58.398 bonds (distance) P-C4' energy: -53.574 flat angles C4'-P-C4' energy: -63.331 flat angles P-C4'-P energy: -40.569 tors. eta vs tors. theta energy: -85.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -909.450756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.450756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.450756 (E_RNA) where: Base-Base interactions energy: -626.551 where: short stacking energy: -266.230 Base-Backbone interact. energy: -2.381 local terms energy: -280.518949 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -50.348 flat angles C4'-P-C4' energy: -62.548 flat angles P-C4'-P energy: -44.143 tors. eta vs tors. theta energy: -77.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -866.101229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.101229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.101229 (E_RNA) where: Base-Base interactions energy: -607.973 where: short stacking energy: -262.729 Base-Backbone interact. energy: 1.079 local terms energy: -259.207408 where: bonds (distance) C4'-P energy: -46.881 bonds (distance) P-C4' energy: -49.620 flat angles C4'-P-C4' energy: -56.475 flat angles P-C4'-P energy: -41.014 tors. eta vs tors. theta energy: -65.217 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: 4, replica: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -893.215928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.215928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.215928 (E_RNA) where: Base-Base interactions energy: -633.304 where: short stacking energy: -291.068 Base-Backbone interact. energy: -0.677 local terms energy: -259.235480 where: bonds (distance) C4'-P energy: -44.748 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -55.494 flat angles P-C4'-P energy: -38.388 tors. eta vs tors. theta energy: -79.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -835.261630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.261630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.261630 (E_RNA) where: Base-Base interactions energy: -591.438 where: short stacking energy: -256.276 Base-Backbone interact. energy: -1.127 local terms energy: -242.696527 where: bonds (distance) C4'-P energy: -52.255 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -56.984 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -64.678 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: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -811.679707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.679707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.679707 (E_RNA) where: Base-Base interactions energy: -554.220 where: short stacking energy: -246.323 Base-Backbone interact. energy: -1.441 local terms energy: -256.018868 where: bonds (distance) C4'-P energy: -46.365 bonds (distance) P-C4' energy: -53.659 flat angles C4'-P-C4' energy: -50.905 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -71.020 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: 421 Temperature: 1.200000 Total energy: -729.058584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.058584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.058584 (E_RNA) where: Base-Base interactions energy: -496.245 where: short stacking energy: -228.218 Base-Backbone interact. energy: -0.714 local terms energy: -232.100049 where: bonds (distance) C4'-P energy: -44.648 bonds (distance) P-C4' energy: -45.972 flat angles C4'-P-C4' energy: -49.070 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -60.866 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: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -577.621903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.621903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.621903 (E_RNA) where: Base-Base interactions energy: -374.568 where: short stacking energy: -151.990 Base-Backbone interact. energy: -0.809 local terms energy: -202.245238 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -48.478 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -29.523 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: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -517.218549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.218549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.218549 (E_RNA) where: Base-Base interactions energy: -336.604 where: short stacking energy: -147.220 Base-Backbone interact. energy: -0.345 local terms energy: -180.269552 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -45.595 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -18.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -367.602776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.602776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.602776 (E_RNA) where: Base-Base interactions energy: -208.140 where: short stacking energy: -106.904 Base-Backbone interact. energy: -1.955 local terms energy: -157.507343 where: bonds (distance) C4'-P energy: -41.620 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -40.181 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -7.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1007.069401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.069401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.069401 (E_RNA) where: Base-Base interactions energy: -721.348 where: short stacking energy: -303.131 Base-Backbone interact. energy: -0.105 local terms energy: -285.616545 where: bonds (distance) C4'-P energy: -50.939 bonds (distance) P-C4' energy: -51.708 flat angles C4'-P-C4' energy: -61.887 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -83.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -903.407612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.407612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.407612 (E_RNA) where: Base-Base interactions energy: -624.493 where: short stacking energy: -263.330 Base-Backbone interact. energy: -2.231 local terms energy: -276.684527 where: bonds (distance) C4'-P energy: -48.717 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -60.516 flat angles P-C4'-P energy: -39.635 tors. eta vs tors. theta energy: -79.249 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: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -860.769927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.769927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.769927 (E_RNA) where: Base-Base interactions energy: -588.858 where: short stacking energy: -243.463 Base-Backbone interact. energy: -2.315 local terms energy: -269.596716 where: bonds (distance) C4'-P energy: -57.257 bonds (distance) P-C4' energy: -50.067 flat angles C4'-P-C4' energy: -56.560 flat angles P-C4'-P energy: -42.227 tors. eta vs tors. theta energy: -63.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -889.149928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.149928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.149928 (E_RNA) where: Base-Base interactions energy: -617.592 where: short stacking energy: -278.660 Base-Backbone interact. energy: -1.497 local terms energy: -270.060879 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -55.817 flat angles C4'-P-C4' energy: -55.963 flat angles P-C4'-P energy: -39.045 tors. eta vs tors. theta energy: -78.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -838.481089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.481089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.481089 (E_RNA) where: Base-Base interactions energy: -584.356 where: short stacking energy: -238.792 Base-Backbone interact. energy: -2.599 local terms energy: -251.526287 where: bonds (distance) C4'-P energy: -46.924 bonds (distance) P-C4' energy: -47.962 flat angles C4'-P-C4' energy: -54.968 flat angles P-C4'-P energy: -38.166 tors. eta vs tors. theta energy: -63.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -799.460059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.460059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.460059 (E_RNA) where: Base-Base interactions energy: -551.030 where: short stacking energy: -251.368 Base-Backbone interact. energy: -0.782 local terms energy: -247.647870 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -55.142 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -72.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -696.688341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.688341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.688341 (E_RNA) where: Base-Base interactions energy: -487.131 where: short stacking energy: -206.904 Base-Backbone interact. energy: -0.039 local terms energy: -209.517575 where: bonds (distance) C4'-P energy: -48.523 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -47.819 flat angles P-C4'-P energy: -35.515 tors. eta vs tors. theta energy: -43.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -568.384295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.384295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.384295 (E_RNA) where: Base-Base interactions energy: -368.352 where: short stacking energy: -168.273 Base-Backbone interact. energy: 0.304 local terms energy: -200.335931 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -52.434 flat angles C4'-P-C4' energy: -48.394 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -26.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -387.318091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.318091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.318091 (E_RNA) where: Base-Base interactions energy: -232.550 where: short stacking energy: -114.581 Base-Backbone interact. energy: 0.419 local terms energy: -155.186448 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -52.834 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -21.180 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: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -459.965984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.965984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.965984 (E_RNA) where: Base-Base interactions energy: -308.564 where: short stacking energy: -122.329 Base-Backbone interact. energy: -0.148 local terms energy: -151.253947 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -10.332 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: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -992.803918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.803918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.803918 (E_RNA) where: Base-Base interactions energy: -703.491 where: short stacking energy: -305.544 Base-Backbone interact. energy: -0.874 local terms energy: -288.439611 where: bonds (distance) C4'-P energy: -51.554 bonds (distance) P-C4' energy: -52.970 flat angles C4'-P-C4' energy: -56.475 flat angles P-C4'-P energy: -45.911 tors. eta vs tors. theta energy: -81.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -917.626481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.626481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.626481 (E_RNA) where: Base-Base interactions energy: -630.466 where: short stacking energy: -273.641 Base-Backbone interact. energy: -1.366 local terms energy: -285.794100 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -64.737 flat angles C4'-P-C4' energy: -57.215 flat angles P-C4'-P energy: -37.853 tors. eta vs tors. theta energy: -80.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -865.211566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.211566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.211566 (E_RNA) where: Base-Base interactions energy: -617.625 where: short stacking energy: -264.412 Base-Backbone interact. energy: -0.498 local terms energy: -247.088984 where: bonds (distance) C4'-P energy: -47.279 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -51.982 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -65.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -880.703755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.703755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.703755 (E_RNA) where: Base-Base interactions energy: -612.763 where: short stacking energy: -276.894 Base-Backbone interact. energy: -1.224 local terms energy: -266.716984 where: bonds (distance) C4'-P energy: -41.953 bonds (distance) P-C4' energy: -48.867 flat angles C4'-P-C4' energy: -56.986 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -82.384 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: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -817.048903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.048903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.048903 (E_RNA) where: Base-Base interactions energy: -578.286 where: short stacking energy: -225.850 Base-Backbone interact. energy: -2.124 local terms energy: -236.638946 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -58.289 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -781.339479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.339479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.339479 (E_RNA) where: Base-Base interactions energy: -525.425 where: short stacking energy: -225.078 Base-Backbone interact. energy: -1.160 local terms energy: -254.754017 where: bonds (distance) C4'-P energy: -49.820 bonds (distance) P-C4' energy: -54.231 flat angles C4'-P-C4' energy: -55.536 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -57.074 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: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -674.672820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.672820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.672820 (E_RNA) where: Base-Base interactions energy: -456.317 where: short stacking energy: -184.641 Base-Backbone interact. energy: -1.284 local terms energy: -217.072256 where: bonds (distance) C4'-P energy: -47.277 bonds (distance) P-C4' energy: -45.069 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -603.418059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.418059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.418059 (E_RNA) where: Base-Base interactions energy: -398.023 where: short stacking energy: -183.580 Base-Backbone interact. energy: 0.202 local terms energy: -205.596288 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -52.506 flat angles C4'-P-C4' energy: -55.981 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -387.999229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.999229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.999229 (E_RNA) where: Base-Base interactions energy: -219.835 where: short stacking energy: -117.233 Base-Backbone interact. energy: 0.797 local terms energy: -168.961271 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -27.144 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: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -419.585219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.585219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.585219 (E_RNA) where: Base-Base interactions energy: -256.649 where: short stacking energy: -134.319 Base-Backbone interact. energy: -0.591 local terms energy: -162.344416 where: bonds (distance) C4'-P energy: -45.818 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -23.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -990.255251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.255251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.255251 (E_RNA) where: Base-Base interactions energy: -703.087 where: short stacking energy: -307.931 Base-Backbone interact. energy: -0.881 local terms energy: -286.286932 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -47.608 flat angles C4'-P-C4' energy: -60.425 flat angles P-C4'-P energy: -43.996 tors. eta vs tors. theta energy: -89.152 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: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -879.780740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.780740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.780740 (E_RNA) where: Base-Base interactions energy: -621.997 where: short stacking energy: -254.610 Base-Backbone interact. energy: 0.199 local terms energy: -257.982400 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -48.844 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -39.058 tors. eta vs tors. theta energy: -70.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -880.027557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.027557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.027557 (E_RNA) where: Base-Base interactions energy: -609.979 where: short stacking energy: -255.548 Base-Backbone interact. energy: -1.835 local terms energy: -268.212963 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -55.430 flat angles C4'-P-C4' energy: -57.139 flat angles P-C4'-P energy: -38.032 tors. eta vs tors. theta energy: -73.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -872.543364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.543364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.543364 (E_RNA) where: Base-Base interactions energy: -600.043 where: short stacking energy: -284.058 Base-Backbone interact. energy: -0.868 local terms energy: -271.632381 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -60.598 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -83.613 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: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -823.021284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.021284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.021284 (E_RNA) where: Base-Base interactions energy: -575.694 where: short stacking energy: -239.186 Base-Backbone interact. energy: -0.395 local terms energy: -246.932457 where: bonds (distance) C4'-P energy: -47.022 bonds (distance) P-C4' energy: -55.073 flat angles C4'-P-C4' energy: -50.427 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -64.053 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: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -797.878234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.878234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.878234 (E_RNA) where: Base-Base interactions energy: -542.318 where: short stacking energy: -244.341 Base-Backbone interact. energy: 0.128 local terms energy: -255.688050 where: bonds (distance) C4'-P energy: -43.876 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -60.570 flat angles P-C4'-P energy: -37.678 tors. eta vs tors. theta energy: -63.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -717.820660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.820660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.820660 (E_RNA) where: Base-Base interactions energy: -481.878 where: short stacking energy: -216.667 Base-Backbone interact. energy: -0.158 local terms energy: -235.784438 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -54.015 flat angles C4'-P-C4' energy: -51.925 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -53.442 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: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -566.085944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.085944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.085944 (E_RNA) where: Base-Base interactions energy: -352.718 where: short stacking energy: -160.089 Base-Backbone interact. energy: 0.557 local terms energy: -213.925114 where: bonds (distance) C4'-P energy: -52.629 bonds (distance) P-C4' energy: -45.995 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -35.468 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -425.066000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.066000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.066000 (E_RNA) where: Base-Base interactions energy: -236.621 where: short stacking energy: -99.361 Base-Backbone interact. energy: 1.210 local terms energy: -189.654790 where: bonds (distance) C4'-P energy: -53.325 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -48.559 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -10.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -314.676073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.676073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.676073 (E_RNA) where: Base-Base interactions energy: -149.022 where: short stacking energy: -93.930 Base-Backbone interact. energy: 4.258 local terms energy: -169.912691 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -55.754 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -12.327 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: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -974.199087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.199087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.199087 (E_RNA) where: Base-Base interactions energy: -683.570 where: short stacking energy: -307.783 Base-Backbone interact. energy: -0.404 local terms energy: -290.225973 where: bonds (distance) C4'-P energy: -55.479 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -58.350 flat angles P-C4'-P energy: -42.420 tors. eta vs tors. theta energy: -85.349 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: 425 Temperature: 0.950000 Total energy: -899.172060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.172060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.172060 (E_RNA) where: Base-Base interactions energy: -636.913 where: short stacking energy: -268.224 Base-Backbone interact. energy: 0.819 local terms energy: -263.078925 where: bonds (distance) C4'-P energy: -52.880 bonds (distance) P-C4' energy: -52.857 flat angles C4'-P-C4' energy: -49.781 flat angles P-C4'-P energy: -38.369 tors. eta vs tors. theta energy: -69.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -884.042253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.042253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.042253 (E_RNA) where: Base-Base interactions energy: -617.259 where: short stacking energy: -272.522 Base-Backbone interact. energy: -1.310 local terms energy: -265.474022 where: bonds (distance) C4'-P energy: -49.181 bonds (distance) P-C4' energy: -50.948 flat angles C4'-P-C4' energy: -50.024 flat angles P-C4'-P energy: -43.090 tors. eta vs tors. theta energy: -72.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -857.643226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.643226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.643226 (E_RNA) where: Base-Base interactions energy: -579.496 where: short stacking energy: -268.305 Base-Backbone interact. energy: 1.605 local terms energy: -279.752065 where: bonds (distance) C4'-P energy: -42.236 bonds (distance) P-C4' energy: -54.043 flat angles C4'-P-C4' energy: -62.068 flat angles P-C4'-P energy: -45.155 tors. eta vs tors. theta energy: -76.250 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: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -859.998040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.998040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.998040 (E_RNA) where: Base-Base interactions energy: -616.540 where: short stacking energy: -246.543 Base-Backbone interact. energy: -1.433 local terms energy: -242.024380 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -51.284 flat angles C4'-P-C4' energy: -53.796 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -65.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -801.872064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.872064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.872064 (E_RNA) where: Base-Base interactions energy: -541.003 where: short stacking energy: -234.099 Base-Backbone interact. energy: -0.661 local terms energy: -260.208239 where: bonds (distance) C4'-P energy: -48.344 bonds (distance) P-C4' energy: -51.348 flat angles C4'-P-C4' energy: -60.123 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -64.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -658.540222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.540222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.540222 (E_RNA) where: Base-Base interactions energy: -446.255 where: short stacking energy: -206.156 Base-Backbone interact. energy: -0.665 local terms energy: -211.619622 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -597.168818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.168818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.168818 (E_RNA) where: Base-Base interactions energy: -387.794 where: short stacking energy: -177.541 Base-Backbone interact. energy: -1.748 local terms energy: -207.627420 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -41.892 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -410.295441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.295441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.295441 (E_RNA) where: Base-Base interactions energy: -228.517 where: short stacking energy: -103.580 Base-Backbone interact. energy: 0.562 local terms energy: -182.339919 where: bonds (distance) C4'-P energy: -57.759 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -25.013 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: 10, replica: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -356.037331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.037331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.037331 (E_RNA) where: Base-Base interactions energy: -203.633 where: short stacking energy: -119.195 Base-Backbone interact. energy: 3.648 local terms energy: -156.052404 where: bonds (distance) C4'-P energy: -34.599 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -51.293 flat angles P-C4'-P energy: -20.554 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: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -976.076744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.076744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.076744 (E_RNA) where: Base-Base interactions energy: -675.871 where: short stacking energy: -299.252 Base-Backbone interact. energy: -0.808 local terms energy: -299.397534 where: bonds (distance) C4'-P energy: -55.908 bonds (distance) P-C4' energy: -55.862 flat angles C4'-P-C4' energy: -61.278 flat angles P-C4'-P energy: -42.606 tors. eta vs tors. theta energy: -83.743 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: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -911.816751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.816751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.816751 (E_RNA) where: Base-Base interactions energy: -631.994 where: short stacking energy: -252.303 Base-Backbone interact. energy: -1.554 local terms energy: -278.269499 where: bonds (distance) C4'-P energy: -48.550 bonds (distance) P-C4' energy: -52.725 flat angles C4'-P-C4' energy: -61.367 flat angles P-C4'-P energy: -47.245 tors. eta vs tors. theta energy: -68.383 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: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -882.517086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.517086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.517086 (E_RNA) where: Base-Base interactions energy: -620.941 where: short stacking energy: -256.470 Base-Backbone interact. energy: -1.635 local terms energy: -259.940791 where: bonds (distance) C4'-P energy: -50.604 bonds (distance) P-C4' energy: -55.876 flat angles C4'-P-C4' energy: -54.193 flat angles P-C4'-P energy: -35.759 tors. eta vs tors. theta energy: -63.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -854.933733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.933733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.933733 (E_RNA) where: Base-Base interactions energy: -592.018 where: short stacking energy: -266.644 Base-Backbone interact. energy: 0.159 local terms energy: -263.074840 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -50.937 flat angles C4'-P-C4' energy: -53.085 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -74.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -849.679129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.679129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.679129 (E_RNA) where: Base-Base interactions energy: -596.035 where: short stacking energy: -246.700 Base-Backbone interact. energy: -0.966 local terms energy: -252.677544 where: bonds (distance) C4'-P energy: -47.130 bonds (distance) P-C4' energy: -52.122 flat angles C4'-P-C4' energy: -56.383 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -66.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -786.315913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.315913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.315913 (E_RNA) where: Base-Base interactions energy: -522.850 where: short stacking energy: -229.680 Base-Backbone interact. energy: -1.175 local terms energy: -262.290697 where: bonds (distance) C4'-P energy: -46.492 bonds (distance) P-C4' energy: -54.899 flat angles C4'-P-C4' energy: -59.848 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -68.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -637.182077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.182077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.182077 (E_RNA) where: Base-Base interactions energy: -437.685 where: short stacking energy: -200.824 Base-Backbone interact. energy: 3.978 local terms energy: -203.475478 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -56.964 flat angles C4'-P-C4' energy: -46.815 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -33.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -614.081019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.081019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.081019 (E_RNA) where: Base-Base interactions energy: -395.865 where: short stacking energy: -184.566 Base-Backbone interact. energy: -1.542 local terms energy: -216.674421 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -57.077 flat angles C4'-P-C4' energy: -48.762 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -41.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -450.561592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.561592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.561592 (E_RNA) where: Base-Base interactions energy: -263.083 where: short stacking energy: -142.629 Base-Backbone interact. energy: 0.034 local terms energy: -187.513047 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -21.139 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: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -327.553811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.553811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.553811 (E_RNA) where: Base-Base interactions energy: -184.359 where: short stacking energy: -95.403 Base-Backbone interact. energy: 1.890 local terms energy: -145.084346 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -50.490 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -1.578 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: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -996.545799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.545799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.545799 (E_RNA) where: Base-Base interactions energy: -686.864 where: short stacking energy: -313.472 Base-Backbone interact. energy: -1.719 local terms energy: -307.963211 where: bonds (distance) C4'-P energy: -55.420 bonds (distance) P-C4' energy: -52.702 flat angles C4'-P-C4' energy: -61.572 flat angles P-C4'-P energy: -48.752 tors. eta vs tors. theta energy: -89.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -894.821150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.821150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.821150 (E_RNA) where: Base-Base interactions energy: -627.927 where: short stacking energy: -267.208 Base-Backbone interact. energy: 2.274 local terms energy: -269.168050 where: bonds (distance) C4'-P energy: -45.055 bonds (distance) P-C4' energy: -58.666 flat angles C4'-P-C4' energy: -55.015 flat angles P-C4'-P energy: -39.952 tors. eta vs tors. theta energy: -70.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -900.946628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.946628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.946628 (E_RNA) where: Base-Base interactions energy: -615.807 where: short stacking energy: -271.108 Base-Backbone interact. energy: -3.408 local terms energy: -281.731314 where: bonds (distance) C4'-P energy: -48.158 bonds (distance) P-C4' energy: -52.294 flat angles C4'-P-C4' energy: -58.717 flat angles P-C4'-P energy: -46.416 tors. eta vs tors. theta energy: -76.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -871.110500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.110500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.110500 (E_RNA) where: Base-Base interactions energy: -595.457 where: short stacking energy: -269.504 Base-Backbone interact. energy: 2.185 local terms energy: -277.838991 where: bonds (distance) C4'-P energy: -50.680 bonds (distance) P-C4' energy: -54.405 flat angles C4'-P-C4' energy: -56.992 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -84.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -842.229014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.229014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.229014 (E_RNA) where: Base-Base interactions energy: -613.179 where: short stacking energy: -242.854 Base-Backbone interact. energy: -2.006 local terms energy: -227.044580 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -54.340 flat angles C4'-P-C4' energy: -45.797 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -60.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -774.581659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.581659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.581659 (E_RNA) where: Base-Base interactions energy: -505.590 where: short stacking energy: -233.435 Base-Backbone interact. energy: -0.199 local terms energy: -268.791876 where: bonds (distance) C4'-P energy: -45.523 bonds (distance) P-C4' energy: -59.701 flat angles C4'-P-C4' energy: -52.311 flat angles P-C4'-P energy: -44.084 tors. eta vs tors. theta energy: -67.172 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: 427 Temperature: 1.200000 Total energy: -667.079315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.079315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.079315 (E_RNA) where: Base-Base interactions energy: -434.731 where: short stacking energy: -193.685 Base-Backbone interact. energy: -2.662 local terms energy: -229.686347 where: bonds (distance) C4'-P energy: -50.777 bonds (distance) P-C4' energy: -51.311 flat angles C4'-P-C4' energy: -50.447 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -42.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -562.518444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.518444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.518444 (E_RNA) where: Base-Base interactions energy: -383.699 where: short stacking energy: -173.768 Base-Backbone interact. energy: 2.907 local terms energy: -181.726626 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -42.022 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -38.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -423.387404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.387404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.387404 (E_RNA) where: Base-Base interactions energy: -254.049 where: short stacking energy: -122.015 Base-Backbone interact. energy: 4.082 local terms energy: -173.419918 where: bonds (distance) C4'-P energy: -50.941 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -6.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -380.373407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.373407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.373407 (E_RNA) where: Base-Base interactions energy: -211.512 where: short stacking energy: -102.549 Base-Backbone interact. energy: -0.627 local terms energy: -168.234645 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -5.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -981.596014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.596014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.596014 (E_RNA) where: Base-Base interactions energy: -681.182 where: short stacking energy: -307.157 Base-Backbone interact. energy: -0.524 local terms energy: -299.889390 where: bonds (distance) C4'-P energy: -52.093 bonds (distance) P-C4' energy: -53.790 flat angles C4'-P-C4' energy: -62.254 flat angles P-C4'-P energy: -48.465 tors. eta vs tors. theta energy: -83.288 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: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -925.356082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.356082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.356082 (E_RNA) where: Base-Base interactions energy: -660.726 where: short stacking energy: -265.619 Base-Backbone interact. energy: 2.883 local terms energy: -267.512626 where: bonds (distance) C4'-P energy: -47.272 bonds (distance) P-C4' energy: -50.960 flat angles C4'-P-C4' energy: -53.615 flat angles P-C4'-P energy: -45.079 tors. eta vs tors. theta energy: -70.587 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: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -888.224235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.224235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.224235 (E_RNA) where: Base-Base interactions energy: -612.760 where: short stacking energy: -261.142 Base-Backbone interact. energy: -0.939 local terms energy: -274.525056 where: bonds (distance) C4'-P energy: -47.737 bonds (distance) P-C4' energy: -56.440 flat angles C4'-P-C4' energy: -56.443 flat angles P-C4'-P energy: -38.575 tors. eta vs tors. theta energy: -75.330 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: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -861.051329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.051329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.051329 (E_RNA) where: Base-Base interactions energy: -586.769 where: short stacking energy: -274.786 Base-Backbone interact. energy: -1.426 local terms energy: -272.856835 where: bonds (distance) C4'-P energy: -46.697 bonds (distance) P-C4' energy: -54.847 flat angles C4'-P-C4' energy: -65.270 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -71.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -829.604217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.604217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.604217 (E_RNA) where: Base-Base interactions energy: -571.329 where: short stacking energy: -252.986 Base-Backbone interact. energy: -1.143 local terms energy: -257.132729 where: bonds (distance) C4'-P energy: -50.566 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -56.423 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -74.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -782.085064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.085064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.085064 (E_RNA) where: Base-Base interactions energy: -535.944 where: short stacking energy: -238.444 Base-Backbone interact. energy: -0.525 local terms energy: -245.616058 where: bonds (distance) C4'-P energy: -57.582 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -45.783 flat angles P-C4'-P energy: -41.123 tors. eta vs tors. theta energy: -55.961 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: 428 Temperature: 1.200000 Total energy: -594.198864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.198864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.198864 (E_RNA) where: Base-Base interactions energy: -377.368 where: short stacking energy: -173.580 Base-Backbone interact. energy: 0.763 local terms energy: -217.594700 where: bonds (distance) C4'-P energy: -49.705 bonds (distance) P-C4' energy: -48.715 flat angles C4'-P-C4' energy: -51.891 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -546.937120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.937120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.937120 (E_RNA) where: Base-Base interactions energy: -371.099 where: short stacking energy: -157.852 Base-Backbone interact. energy: 0.918 local terms energy: -176.756130 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -47.651 flat angles C4'-P-C4' energy: -42.356 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -24.734 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: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -487.276811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.276811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.276811 (E_RNA) where: Base-Base interactions energy: -300.194 where: short stacking energy: -149.837 Base-Backbone interact. energy: -0.407 local terms energy: -186.675491 where: bonds (distance) C4'-P energy: -44.245 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -49.496 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -24.552 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: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -341.529808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.529808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.529808 (E_RNA) where: Base-Base interactions energy: -195.759 where: short stacking energy: -110.390 Base-Backbone interact. energy: -0.090 local terms energy: -145.681330 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -45.216 flat angles P-C4'-P energy: -17.908 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: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -978.342224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.342224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.342224 (E_RNA) where: Base-Base interactions energy: -680.355 where: short stacking energy: -291.915 Base-Backbone interact. energy: -2.445 local terms energy: -295.543036 where: bonds (distance) C4'-P energy: -53.632 bonds (distance) P-C4' energy: -54.390 flat angles C4'-P-C4' energy: -58.167 flat angles P-C4'-P energy: -45.410 tors. eta vs tors. theta energy: -83.945 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: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -912.411549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.411549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.411549 (E_RNA) where: Base-Base interactions energy: -637.374 where: short stacking energy: -262.756 Base-Backbone interact. energy: 1.264 local terms energy: -276.301572 where: bonds (distance) C4'-P energy: -51.762 bonds (distance) P-C4' energy: -54.965 flat angles C4'-P-C4' energy: -58.115 flat angles P-C4'-P energy: -38.687 tors. eta vs tors. theta energy: -72.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -904.280798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.280798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.280798 (E_RNA) where: Base-Base interactions energy: -629.151 where: short stacking energy: -260.599 Base-Backbone interact. energy: -2.472 local terms energy: -272.657669 where: bonds (distance) C4'-P energy: -49.821 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -56.643 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -77.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -873.552078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.552078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.552078 (E_RNA) where: Base-Base interactions energy: -579.672 where: short stacking energy: -277.375 Base-Backbone interact. energy: -0.488 local terms energy: -293.392369 where: bonds (distance) C4'-P energy: -56.147 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -62.568 flat angles P-C4'-P energy: -46.632 tors. eta vs tors. theta energy: -83.492 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: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -833.220058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.220058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.220058 (E_RNA) where: Base-Base interactions energy: -577.873 where: short stacking energy: -247.100 Base-Backbone interact. energy: 0.002 local terms energy: -255.349042 where: bonds (distance) C4'-P energy: -49.012 bonds (distance) P-C4' energy: -52.710 flat angles C4'-P-C4' energy: -49.000 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -75.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -751.878549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.878549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.878549 (E_RNA) where: Base-Base interactions energy: -511.827 where: short stacking energy: -225.615 Base-Backbone interact. energy: -0.889 local terms energy: -239.162097 where: bonds (distance) C4'-P energy: -48.451 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -55.057 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -61.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -617.047563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.047563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.047563 (E_RNA) where: Base-Base interactions energy: -395.097 where: short stacking energy: -171.551 Base-Backbone interact. energy: 0.047 local terms energy: -221.997054 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -52.375 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -38.315 tors. eta vs tors. theta energy: -44.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -554.536028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.536028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.536028 (E_RNA) where: Base-Base interactions energy: -360.610 where: short stacking energy: -165.791 Base-Backbone interact. energy: -0.281 local terms energy: -193.645453 where: bonds (distance) C4'-P energy: -48.747 bonds (distance) P-C4' energy: -51.098 flat angles C4'-P-C4' energy: -47.901 flat angles P-C4'-P energy: -22.075 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: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -481.973804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.973804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.973804 (E_RNA) where: Base-Base interactions energy: -283.585 where: short stacking energy: -140.854 Base-Backbone interact. energy: 0.448 local terms energy: -198.837153 where: bonds (distance) C4'-P energy: -45.957 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -27.844 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: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -338.153196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.153196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.153196 (E_RNA) where: Base-Base interactions energy: -175.444 where: short stacking energy: -94.779 Base-Backbone interact. energy: 3.790 local terms energy: -166.498904 where: bonds (distance) C4'-P energy: -48.904 bonds (distance) P-C4' energy: -51.560 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -7.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -990.360128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.360128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.360128 (E_RNA) where: Base-Base interactions energy: -681.210 where: short stacking energy: -291.582 Base-Backbone interact. energy: -2.506 local terms energy: -306.644263 where: bonds (distance) C4'-P energy: -60.813 bonds (distance) P-C4' energy: -57.249 flat angles C4'-P-C4' energy: -62.087 flat angles P-C4'-P energy: -42.468 tors. eta vs tors. theta energy: -84.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -923.997700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.997700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.997700 (E_RNA) where: Base-Base interactions energy: -655.094 where: short stacking energy: -253.739 Base-Backbone interact. energy: -3.434 local terms energy: -265.470202 where: bonds (distance) C4'-P energy: -57.614 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -51.867 flat angles P-C4'-P energy: -41.026 tors. eta vs tors. theta energy: -67.813 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: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -900.837000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.837000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.837000 (E_RNA) where: Base-Base interactions energy: -625.678 where: short stacking energy: -264.124 Base-Backbone interact. energy: -1.972 local terms energy: -273.186596 where: bonds (distance) C4'-P energy: -58.137 bonds (distance) P-C4' energy: -49.049 flat angles C4'-P-C4' energy: -55.759 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -76.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -863.943925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.943925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.943925 (E_RNA) where: Base-Base interactions energy: -600.916 where: short stacking energy: -274.128 Base-Backbone interact. energy: -0.902 local terms energy: -262.126344 where: bonds (distance) C4'-P energy: -47.271 bonds (distance) P-C4' energy: -51.177 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -31.581 tors. eta vs tors. theta energy: -82.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -844.361149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.361149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.361149 (E_RNA) where: Base-Base interactions energy: -581.265 where: short stacking energy: -253.714 Base-Backbone interact. energy: -1.688 local terms energy: -261.408544 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -58.272 flat angles P-C4'-P energy: -39.769 tors. eta vs tors. theta energy: -71.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -730.153692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.153692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.153692 (E_RNA) where: Base-Base interactions energy: -482.984 where: short stacking energy: -228.048 Base-Backbone interact. energy: -0.504 local terms energy: -246.665902 where: bonds (distance) C4'-P energy: -50.401 bonds (distance) P-C4' energy: -55.736 flat angles C4'-P-C4' energy: -49.293 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -59.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -640.561326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.561326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.561326 (E_RNA) where: Base-Base interactions energy: -425.335 where: short stacking energy: -176.965 Base-Backbone interact. energy: 0.044 local terms energy: -215.269793 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -55.632 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -36.383 tors. eta vs tors. theta energy: -36.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -558.815938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.815938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.815938 (E_RNA) where: Base-Base interactions energy: -355.937 where: short stacking energy: -160.365 Base-Backbone interact. energy: -0.746 local terms energy: -202.133512 where: bonds (distance) C4'-P energy: -47.246 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -36.277 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: 430 Temperature: 1.300000 Total energy: -474.754284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.754284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.754284 (E_RNA) where: Base-Base interactions energy: -296.348 where: short stacking energy: -152.929 Base-Backbone interact. energy: 3.720 local terms energy: -182.126662 where: bonds (distance) C4'-P energy: -50.397 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -27.621 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: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -343.976131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.976131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.976131 (E_RNA) where: Base-Base interactions energy: -190.820 where: short stacking energy: -115.673 Base-Backbone interact. energy: -1.344 local terms energy: -151.811787 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -3.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -983.495353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.495353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.495353 (E_RNA) where: Base-Base interactions energy: -684.011 where: short stacking energy: -305.088 Base-Backbone interact. energy: -0.898 local terms energy: -298.586433 where: bonds (distance) C4'-P energy: -54.388 bonds (distance) P-C4' energy: -49.251 flat angles C4'-P-C4' energy: -62.064 flat angles P-C4'-P energy: -45.929 tors. eta vs tors. theta energy: -86.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -904.417608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.417608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.417608 (E_RNA) where: Base-Base interactions energy: -634.529 where: short stacking energy: -248.870 Base-Backbone interact. energy: -0.422 local terms energy: -269.467023 where: bonds (distance) C4'-P energy: -52.624 bonds (distance) P-C4' energy: -51.659 flat angles C4'-P-C4' energy: -50.137 flat angles P-C4'-P energy: -43.199 tors. eta vs tors. theta energy: -71.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -884.516166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.516166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.516166 (E_RNA) where: Base-Base interactions energy: -612.770 where: short stacking energy: -254.718 Base-Backbone interact. energy: -1.737 local terms energy: -270.009473 where: bonds (distance) C4'-P energy: -47.786 bonds (distance) P-C4' energy: -51.553 flat angles C4'-P-C4' energy: -53.961 flat angles P-C4'-P energy: -34.756 tors. eta vs tors. theta energy: -81.954 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: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -875.260938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.260938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.260938 (E_RNA) where: Base-Base interactions energy: -617.251 where: short stacking energy: -271.862 Base-Backbone interact. energy: -1.115 local terms energy: -256.894214 where: bonds (distance) C4'-P energy: -53.308 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -53.510 flat angles P-C4'-P energy: -33.830 tors. eta vs tors. theta energy: -75.662 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: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -833.105121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.105121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.105121 (E_RNA) where: Base-Base interactions energy: -579.848 where: short stacking energy: -264.315 Base-Backbone interact. energy: 1.780 local terms energy: -255.037062 where: bonds (distance) C4'-P energy: -50.068 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -57.263 flat angles P-C4'-P energy: -38.287 tors. eta vs tors. theta energy: -70.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -704.419028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.419028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.419028 (E_RNA) where: Base-Base interactions energy: -490.856 where: short stacking energy: -220.973 Base-Backbone interact. energy: -3.422 local terms energy: -210.140527 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -37.455 flat angles C4'-P-C4' energy: -53.164 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -55.062 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: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -604.730493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.730493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.730493 (E_RNA) where: Base-Base interactions energy: -409.331 where: short stacking energy: -176.406 Base-Backbone interact. energy: -1.720 local terms energy: -193.680016 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -49.413 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -551.398287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.398287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.398287 (E_RNA) where: Base-Base interactions energy: -346.380 where: short stacking energy: -167.448 Base-Backbone interact. energy: 1.898 local terms energy: -206.915546 where: bonds (distance) C4'-P energy: -47.596 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -54.383 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -32.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -479.817227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.817227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.817227 (E_RNA) where: Base-Base interactions energy: -287.483 where: short stacking energy: -135.418 Base-Backbone interact. energy: -1.221 local terms energy: -191.113288 where: bonds (distance) C4'-P energy: -49.659 bonds (distance) P-C4' energy: -50.800 flat angles C4'-P-C4' energy: -42.228 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -20.773 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: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -358.238547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.238547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.238547 (E_RNA) where: Base-Base interactions energy: -193.555 where: short stacking energy: -99.339 Base-Backbone interact. energy: -0.517 local terms energy: -164.166402 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -7.472 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: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -982.510145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.510145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.510145 (E_RNA) where: Base-Base interactions energy: -676.178 where: short stacking energy: -284.856 Base-Backbone interact. energy: -0.936 local terms energy: -305.396113 where: bonds (distance) C4'-P energy: -51.498 bonds (distance) P-C4' energy: -56.327 flat angles C4'-P-C4' energy: -61.550 flat angles P-C4'-P energy: -47.172 tors. eta vs tors. theta energy: -88.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -909.511269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.511269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.511269 (E_RNA) where: Base-Base interactions energy: -648.162 where: short stacking energy: -266.226 Base-Backbone interact. energy: -2.017 local terms energy: -259.332421 where: bonds (distance) C4'-P energy: -52.478 bonds (distance) P-C4' energy: -53.484 flat angles C4'-P-C4' energy: -52.309 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -66.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -890.091684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.091684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.091684 (E_RNA) where: Base-Base interactions energy: -616.119 where: short stacking energy: -263.392 Base-Backbone interact. energy: -0.408 local terms energy: -273.564320 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -56.549 flat angles C4'-P-C4' energy: -54.489 flat angles P-C4'-P energy: -41.275 tors. eta vs tors. theta energy: -74.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -867.985963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.985963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.985963 (E_RNA) where: Base-Base interactions energy: -606.182 where: short stacking energy: -264.795 Base-Backbone interact. energy: -2.457 local terms energy: -259.347655 where: bonds (distance) C4'-P energy: -54.694 bonds (distance) P-C4' energy: -39.963 flat angles C4'-P-C4' energy: -58.896 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -73.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -831.769799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.769799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.769799 (E_RNA) where: Base-Base interactions energy: -561.514 where: short stacking energy: -263.606 Base-Backbone interact. energy: -0.761 local terms energy: -269.494887 where: bonds (distance) C4'-P energy: -50.064 bonds (distance) P-C4' energy: -52.363 flat angles C4'-P-C4' energy: -55.407 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -78.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -710.674876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.674876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.674876 (E_RNA) where: Base-Base interactions energy: -474.496 where: short stacking energy: -236.259 Base-Backbone interact. energy: -0.943 local terms energy: -235.235306 where: bonds (distance) C4'-P energy: -45.523 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -51.273 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -58.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -628.559287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.559287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.559287 (E_RNA) where: Base-Base interactions energy: -401.467 where: short stacking energy: -179.568 Base-Backbone interact. energy: 3.269 local terms energy: -230.361261 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -57.435 flat angles C4'-P-C4' energy: -55.672 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -46.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -507.019165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.019165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.019165 (E_RNA) where: Base-Base interactions energy: -320.807 where: short stacking energy: -158.674 Base-Backbone interact. energy: -0.638 local terms energy: -185.573369 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -48.646 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -31.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -468.877431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.877431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.877431 (E_RNA) where: Base-Base interactions energy: -292.947 where: short stacking energy: -164.472 Base-Backbone interact. energy: 0.134 local terms energy: -176.064018 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -34.284 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: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -310.405584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.405584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.405584 (E_RNA) where: Base-Base interactions energy: -144.658 where: short stacking energy: -79.647 Base-Backbone interact. energy: -0.843 local terms energy: -164.904219 where: bonds (distance) C4'-P energy: -45.766 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -5.867 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: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -981.792749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.792749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.792749 (E_RNA) where: Base-Base interactions energy: -675.622 where: short stacking energy: -303.365 Base-Backbone interact. energy: -0.265 local terms energy: -305.906480 where: bonds (distance) C4'-P energy: -59.499 bonds (distance) P-C4' energy: -53.239 flat angles C4'-P-C4' energy: -62.121 flat angles P-C4'-P energy: -41.254 tors. eta vs tors. theta energy: -89.793 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: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -916.634193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.634193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.634193 (E_RNA) where: Base-Base interactions energy: -645.436 where: short stacking energy: -272.215 Base-Backbone interact. energy: -1.456 local terms energy: -269.741701 where: bonds (distance) C4'-P energy: -48.334 bonds (distance) P-C4' energy: -51.398 flat angles C4'-P-C4' energy: -66.293 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -68.813 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: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -881.206886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.206886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.206886 (E_RNA) where: Base-Base interactions energy: -622.276 where: short stacking energy: -265.133 Base-Backbone interact. energy: 0.339 local terms energy: -259.269752 where: bonds (distance) C4'-P energy: -47.152 bonds (distance) P-C4' energy: -51.698 flat angles C4'-P-C4' energy: -55.927 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -71.970 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: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -915.302344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.302344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.302344 (E_RNA) where: Base-Base interactions energy: -634.336 where: short stacking energy: -280.532 Base-Backbone interact. energy: 1.459 local terms energy: -282.424915 where: bonds (distance) C4'-P energy: -46.913 bonds (distance) P-C4' energy: -58.437 flat angles C4'-P-C4' energy: -60.136 flat angles P-C4'-P energy: -38.292 tors. eta vs tors. theta energy: -78.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -858.077960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.077960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.077960 (E_RNA) where: Base-Base interactions energy: -596.473 where: short stacking energy: -244.435 Base-Backbone interact. energy: -3.359 local terms energy: -258.245593 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -48.541 flat angles C4'-P-C4' energy: -45.931 flat angles P-C4'-P energy: -38.641 tors. eta vs tors. theta energy: -79.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -748.484816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.484816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.484816 (E_RNA) where: Base-Base interactions energy: -517.143 where: short stacking energy: -244.114 Base-Backbone interact. energy: 0.510 local terms energy: -231.851726 where: bonds (distance) C4'-P energy: -34.471 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -61.048 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -63.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -621.668814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.668814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.668814 (E_RNA) where: Base-Base interactions energy: -378.869 where: short stacking energy: -185.283 Base-Backbone interact. energy: 0.385 local terms energy: -243.185027 where: bonds (distance) C4'-P energy: -47.136 bonds (distance) P-C4' energy: -51.852 flat angles C4'-P-C4' energy: -55.826 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -53.119 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: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -526.004044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.004044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.004044 (E_RNA) where: Base-Base interactions energy: -316.244 where: short stacking energy: -166.447 Base-Backbone interact. energy: -0.382 local terms energy: -209.377958 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -49.528 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -507.911829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.911829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.911829 (E_RNA) where: Base-Base interactions energy: -331.920 where: short stacking energy: -154.082 Base-Backbone interact. energy: 1.696 local terms energy: -177.688335 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -48.562 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -22.865 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: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -346.643507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.643507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.643507 (E_RNA) where: Base-Base interactions energy: -205.699 where: short stacking energy: -115.049 Base-Backbone interact. energy: 0.170 local terms energy: -141.114937 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -38.876 flat angles C4'-P-C4' energy: -36.809 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -8.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -979.078992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.078992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.078992 (E_RNA) where: Base-Base interactions energy: -675.466 where: short stacking energy: -291.310 Base-Backbone interact. energy: -0.348 local terms energy: -303.264911 where: bonds (distance) C4'-P energy: -54.518 bonds (distance) P-C4' energy: -54.871 flat angles C4'-P-C4' energy: -62.469 flat angles P-C4'-P energy: -42.961 tors. eta vs tors. theta energy: -88.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -901.772833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.772833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.772833 (E_RNA) where: Base-Base interactions energy: -626.096 where: short stacking energy: -257.924 Base-Backbone interact. energy: -0.789 local terms energy: -274.887705 where: bonds (distance) C4'-P energy: -49.941 bonds (distance) P-C4' energy: -57.530 flat angles C4'-P-C4' energy: -56.093 flat angles P-C4'-P energy: -41.672 tors. eta vs tors. theta energy: -69.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -878.317657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.317657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.317657 (E_RNA) where: Base-Base interactions energy: -619.243 where: short stacking energy: -261.779 Base-Backbone interact. energy: 0.642 local terms energy: -259.716008 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -48.996 flat angles C4'-P-C4' energy: -57.349 flat angles P-C4'-P energy: -36.316 tors. eta vs tors. theta energy: -71.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -883.204691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.204691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.204691 (E_RNA) where: Base-Base interactions energy: -605.890 where: short stacking energy: -262.465 Base-Backbone interact. energy: 0.191 local terms energy: -277.505256 where: bonds (distance) C4'-P energy: -46.637 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -58.418 flat angles P-C4'-P energy: -44.816 tors. eta vs tors. theta energy: -79.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -852.318824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.318824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.318824 (E_RNA) where: Base-Base interactions energy: -589.979 where: short stacking energy: -254.670 Base-Backbone interact. energy: -0.863 local terms energy: -261.476394 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -55.557 flat angles P-C4'-P energy: -38.353 tors. eta vs tors. theta energy: -76.062 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: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -803.729198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.729198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.729198 (E_RNA) where: Base-Base interactions energy: -552.575 where: short stacking energy: -251.314 Base-Backbone interact. energy: -0.538 local terms energy: -250.616184 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -53.735 flat angles P-C4'-P energy: -41.451 tors. eta vs tors. theta energy: -66.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -632.297047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.297047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.297047 (E_RNA) where: Base-Base interactions energy: -428.981 where: short stacking energy: -195.265 Base-Backbone interact. energy: -1.509 local terms energy: -201.807410 where: bonds (distance) C4'-P energy: -44.343 bonds (distance) P-C4' energy: -48.673 flat angles C4'-P-C4' energy: -54.394 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -32.154 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: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -542.014215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.014215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.014215 (E_RNA) where: Base-Base interactions energy: -346.822 where: short stacking energy: -173.758 Base-Backbone interact. energy: -0.370 local terms energy: -194.822106 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -53.495 flat angles C4'-P-C4' energy: -52.800 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -509.275373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.275373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.275373 (E_RNA) where: Base-Base interactions energy: -313.723 where: short stacking energy: -150.551 Base-Backbone interact. energy: -0.719 local terms energy: -194.833470 where: bonds (distance) C4'-P energy: -46.119 bonds (distance) P-C4' energy: -46.880 flat angles C4'-P-C4' energy: -41.927 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -29.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -311.527434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.527434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.527434 (E_RNA) where: Base-Base interactions energy: -160.932 where: short stacking energy: -81.938 Base-Backbone interact. energy: -4.125 local terms energy: -146.470122 where: bonds (distance) C4'-P energy: -48.977 bonds (distance) P-C4' energy: -35.050 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -0.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -970.540226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.540226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.540226 (E_RNA) where: Base-Base interactions energy: -671.407 where: short stacking energy: -292.665 Base-Backbone interact. energy: -0.738 local terms energy: -298.395042 where: bonds (distance) C4'-P energy: -52.251 bonds (distance) P-C4' energy: -51.665 flat angles C4'-P-C4' energy: -62.036 flat angles P-C4'-P energy: -46.986 tors. eta vs tors. theta energy: -85.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -917.635079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.635079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.635079 (E_RNA) where: Base-Base interactions energy: -644.077 where: short stacking energy: -255.510 Base-Backbone interact. energy: -2.655 local terms energy: -270.903298 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -52.154 flat angles C4'-P-C4' energy: -61.364 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -73.591 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: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -878.123267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.123267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.123267 (E_RNA) where: Base-Base interactions energy: -624.363 where: short stacking energy: -260.453 Base-Backbone interact. energy: 0.307 local terms energy: -254.066624 where: bonds (distance) C4'-P energy: -58.309 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -57.972 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -63.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -881.255508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.255508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.255508 (E_RNA) where: Base-Base interactions energy: -603.254 where: short stacking energy: -242.181 Base-Backbone interact. energy: -0.683 local terms energy: -277.318832 where: bonds (distance) C4'-P energy: -54.553 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -63.379 flat angles P-C4'-P energy: -43.875 tors. eta vs tors. theta energy: -68.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -834.382681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.382681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.382681 (E_RNA) where: Base-Base interactions energy: -573.404 where: short stacking energy: -260.890 Base-Backbone interact. energy: -1.169 local terms energy: -259.810243 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -50.699 flat angles C4'-P-C4' energy: -58.156 flat angles P-C4'-P energy: -35.723 tors. eta vs tors. theta energy: -72.869 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: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -751.361628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.361628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.361628 (E_RNA) where: Base-Base interactions energy: -502.946 where: short stacking energy: -222.074 Base-Backbone interact. energy: -1.737 local terms energy: -246.678054 where: bonds (distance) C4'-P energy: -47.446 bonds (distance) P-C4' energy: -54.815 flat angles C4'-P-C4' energy: -46.730 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -64.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -613.098856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.098856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.098856 (E_RNA) where: Base-Base interactions energy: -411.028 where: short stacking energy: -155.018 Base-Backbone interact. energy: -1.513 local terms energy: -200.557732 where: bonds (distance) C4'-P energy: -47.104 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -624.738820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.738820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.738820 (E_RNA) where: Base-Base interactions energy: -418.845 where: short stacking energy: -190.117 Base-Backbone interact. energy: -0.971 local terms energy: -204.923510 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -38.916 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -38.583 tors. eta vs tors. theta energy: -41.183 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: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -465.683899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.683899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.683899 (E_RNA) where: Base-Base interactions energy: -275.716 where: short stacking energy: -144.147 Base-Backbone interact. energy: -0.970 local terms energy: -188.997336 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -38.357 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -39.096 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: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -322.975811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.975811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.975811 (E_RNA) where: Base-Base interactions energy: -181.975 where: short stacking energy: -113.996 Base-Backbone interact. energy: -0.738 local terms energy: -140.263220 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -2.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -987.918180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.918180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.918180 (E_RNA) where: Base-Base interactions energy: -687.623 where: short stacking energy: -310.943 Base-Backbone interact. energy: 0.004 local terms energy: -300.299566 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -55.226 flat angles C4'-P-C4' energy: -58.531 flat angles P-C4'-P energy: -47.529 tors. eta vs tors. theta energy: -89.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -921.872995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.872995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.872995 (E_RNA) where: Base-Base interactions energy: -644.978 where: short stacking energy: -275.249 Base-Backbone interact. energy: -1.269 local terms energy: -275.626477 where: bonds (distance) C4'-P energy: -51.360 bonds (distance) P-C4' energy: -45.922 flat angles C4'-P-C4' energy: -60.800 flat angles P-C4'-P energy: -36.888 tors. eta vs tors. theta energy: -80.657 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: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -875.718756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.718756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.718756 (E_RNA) where: Base-Base interactions energy: -615.596 where: short stacking energy: -256.957 Base-Backbone interact. energy: -0.507 local terms energy: -259.615818 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -57.793 flat angles C4'-P-C4' energy: -56.180 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -62.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -869.784659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.784659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.784659 (E_RNA) where: Base-Base interactions energy: -605.379 where: short stacking energy: -251.755 Base-Backbone interact. energy: -1.154 local terms energy: -263.251723 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -52.944 flat angles C4'-P-C4' energy: -58.005 flat angles P-C4'-P energy: -37.356 tors. eta vs tors. theta energy: -73.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -838.061880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.061880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.061880 (E_RNA) where: Base-Base interactions energy: -582.530 where: short stacking energy: -271.671 Base-Backbone interact. energy: -0.435 local terms energy: -255.096893 where: bonds (distance) C4'-P energy: -43.470 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -53.604 flat angles P-C4'-P energy: -43.264 tors. eta vs tors. theta energy: -74.085 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: 436 Temperature: 1.150000 Total energy: -809.280104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.280104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.280104 (E_RNA) where: Base-Base interactions energy: -572.431 where: short stacking energy: -265.695 Base-Backbone interact. energy: -0.970 local terms energy: -235.878313 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -47.310 flat angles C4'-P-C4' energy: -49.226 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -75.093 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: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -658.338790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.338790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.338790 (E_RNA) where: Base-Base interactions energy: -429.744 where: short stacking energy: -178.962 Base-Backbone interact. energy: -1.032 local terms energy: -227.562926 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -51.305 flat angles C4'-P-C4' energy: -53.064 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -42.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -653.062379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.062379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.062379 (E_RNA) where: Base-Base interactions energy: -432.467 where: short stacking energy: -203.592 Base-Backbone interact. energy: 0.833 local terms energy: -221.428414 where: bonds (distance) C4'-P energy: -50.219 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -49.247 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -54.614 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: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -506.184126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.184126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.184126 (E_RNA) where: Base-Base interactions energy: -318.274 where: short stacking energy: -141.113 Base-Backbone interact. energy: -0.494 local terms energy: -187.417031 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -49.306 flat angles C4'-P-C4' energy: -51.608 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -26.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -309.777092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.777092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.777092 (E_RNA) where: Base-Base interactions energy: -161.645 where: short stacking energy: -94.522 Base-Backbone interact. energy: 1.823 local terms energy: -149.955308 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: 1.188 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: 437 Temperature: 0.900000 Total energy: -971.649143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.649143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.649143 (E_RNA) where: Base-Base interactions energy: -681.131 where: short stacking energy: -298.102 Base-Backbone interact. energy: -0.561 local terms energy: -289.956742 where: bonds (distance) C4'-P energy: -56.767 bonds (distance) P-C4' energy: -52.674 flat angles C4'-P-C4' energy: -53.979 flat angles P-C4'-P energy: -41.012 tors. eta vs tors. theta energy: -85.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -881.806627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.806627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.806627 (E_RNA) where: Base-Base interactions energy: -618.290 where: short stacking energy: -257.016 Base-Backbone interact. energy: -1.345 local terms energy: -262.171559 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -52.513 flat angles C4'-P-C4' energy: -55.129 flat angles P-C4'-P energy: -44.481 tors. eta vs tors. theta energy: -63.891 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: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -909.895070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.895070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.895070 (E_RNA) where: Base-Base interactions energy: -629.456 where: short stacking energy: -272.665 Base-Backbone interact. energy: -1.795 local terms energy: -278.644735 where: bonds (distance) C4'-P energy: -46.656 bonds (distance) P-C4' energy: -58.264 flat angles C4'-P-C4' energy: -54.848 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -84.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -875.647791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.647791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.647791 (E_RNA) where: Base-Base interactions energy: -618.161 where: short stacking energy: -246.644 Base-Backbone interact. energy: -0.827 local terms energy: -256.659364 where: bonds (distance) C4'-P energy: -44.650 bonds (distance) P-C4' energy: -48.166 flat angles C4'-P-C4' energy: -55.218 flat angles P-C4'-P energy: -37.743 tors. eta vs tors. theta energy: -70.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -812.970062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.970062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.970062 (E_RNA) where: Base-Base interactions energy: -543.376 where: short stacking energy: -251.705 Base-Backbone interact. energy: -0.796 local terms energy: -268.797855 where: bonds (distance) C4'-P energy: -52.472 bonds (distance) P-C4' energy: -52.163 flat angles C4'-P-C4' energy: -58.759 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -70.111 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: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -768.805369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.805369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.805369 (E_RNA) where: Base-Base interactions energy: -524.526 where: short stacking energy: -250.048 Base-Backbone interact. energy: 1.561 local terms energy: -245.839835 where: bonds (distance) C4'-P energy: -35.273 bonds (distance) P-C4' energy: -52.658 flat angles C4'-P-C4' energy: -57.793 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -70.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -652.051547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.051547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.051547 (E_RNA) where: Base-Base interactions energy: -415.847 where: short stacking energy: -210.702 Base-Backbone interact. energy: -0.891 local terms energy: -235.313595 where: bonds (distance) C4'-P energy: -43.289 bonds (distance) P-C4' energy: -54.703 flat angles C4'-P-C4' energy: -57.163 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -58.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -648.362771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.362771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.362771 (E_RNA) where: Base-Base interactions energy: -437.365 where: short stacking energy: -194.040 Base-Backbone interact. energy: -1.578 local terms energy: -209.419523 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -52.021 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -48.459 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: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -490.548802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.548802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.548802 (E_RNA) where: Base-Base interactions energy: -314.324 where: short stacking energy: -134.966 Base-Backbone interact. energy: -0.256 local terms energy: -175.968811 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -24.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -334.737237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.737237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.737237 (E_RNA) where: Base-Base interactions energy: -169.606 where: short stacking energy: -105.967 Base-Backbone interact. energy: -0.604 local terms energy: -164.527267 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -39.892 flat angles P-C4'-P energy: -36.328 tors. eta vs tors. theta energy: -2.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -987.771017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.771017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.771017 (E_RNA) where: Base-Base interactions energy: -683.814 where: short stacking energy: -296.418 Base-Backbone interact. energy: -2.098 local terms energy: -301.858990 where: bonds (distance) C4'-P energy: -54.187 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -60.238 flat angles P-C4'-P energy: -51.093 tors. eta vs tors. theta energy: -85.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -890.924224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.924224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.924224 (E_RNA) where: Base-Base interactions energy: -609.200 where: short stacking energy: -257.690 Base-Backbone interact. energy: -2.845 local terms energy: -278.878774 where: bonds (distance) C4'-P energy: -57.003 bonds (distance) P-C4' energy: -53.316 flat angles C4'-P-C4' energy: -59.967 flat angles P-C4'-P energy: -42.172 tors. eta vs tors. theta energy: -66.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -907.764751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.764751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.764751 (E_RNA) where: Base-Base interactions energy: -635.326 where: short stacking energy: -264.271 Base-Backbone interact. energy: -0.111 local terms energy: -272.327541 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -51.946 flat angles C4'-P-C4' energy: -59.300 flat angles P-C4'-P energy: -40.040 tors. eta vs tors. theta energy: -76.843 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: 438 Temperature: 1.050000 Total energy: -884.578427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.578427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.578427 (E_RNA) where: Base-Base interactions energy: -615.910 where: short stacking energy: -256.084 Base-Backbone interact. energy: -2.737 local terms energy: -265.931265 where: bonds (distance) C4'-P energy: -47.398 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -57.526 flat angles P-C4'-P energy: -36.549 tors. eta vs tors. theta energy: -80.100 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: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -815.701757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.701757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.701757 (E_RNA) where: Base-Base interactions energy: -566.044 where: short stacking energy: -260.315 Base-Backbone interact. energy: 0.645 local terms energy: -250.302277 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -48.610 flat angles C4'-P-C4' energy: -53.092 flat angles P-C4'-P energy: -39.965 tors. eta vs tors. theta energy: -62.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -787.347996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.347996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.347996 (E_RNA) where: Base-Base interactions energy: -531.321 where: short stacking energy: -234.254 Base-Backbone interact. energy: -0.573 local terms energy: -255.453244 where: bonds (distance) C4'-P energy: -50.731 bonds (distance) P-C4' energy: -56.710 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -35.982 tors. eta vs tors. theta energy: -62.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -620.724151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.724151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.724151 (E_RNA) where: Base-Base interactions energy: -397.566 where: short stacking energy: -202.955 Base-Backbone interact. energy: -0.850 local terms energy: -222.307895 where: bonds (distance) C4'-P energy: -49.201 bonds (distance) P-C4' energy: -55.543 flat angles C4'-P-C4' energy: -46.786 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -40.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -583.792094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.792094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.792094 (E_RNA) where: Base-Base interactions energy: -371.200 where: short stacking energy: -168.249 Base-Backbone interact. energy: 5.011 local terms energy: -217.603129 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -50.695 flat angles C4'-P-C4' energy: -54.422 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -420.276228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.276228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.276228 (E_RNA) where: Base-Base interactions energy: -246.010 where: short stacking energy: -130.818 Base-Backbone interact. energy: -1.067 local terms energy: -173.199211 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -27.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -319.777477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.777477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.777477 (E_RNA) where: Base-Base interactions energy: -156.848 where: short stacking energy: -91.570 Base-Backbone interact. energy: -1.681 local terms energy: -161.247922 where: bonds (distance) C4'-P energy: -49.054 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -8.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -981.369790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.369790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.369790 (E_RNA) where: Base-Base interactions energy: -684.610 where: short stacking energy: -293.141 Base-Backbone interact. energy: 0.622 local terms energy: -297.381924 where: bonds (distance) C4'-P energy: -49.134 bonds (distance) P-C4' energy: -58.886 flat angles C4'-P-C4' energy: -66.502 flat angles P-C4'-P energy: -41.234 tors. eta vs tors. theta energy: -81.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -921.115745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.115745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.115745 (E_RNA) where: Base-Base interactions energy: -640.224 where: short stacking energy: -271.893 Base-Backbone interact. energy: -0.744 local terms energy: -280.147740 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -55.305 flat angles C4'-P-C4' energy: -60.367 flat angles P-C4'-P energy: -40.333 tors. eta vs tors. theta energy: -80.537 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: 3, replica: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -878.862435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.862435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.862435 (E_RNA) where: Base-Base interactions energy: -616.525 where: short stacking energy: -262.420 Base-Backbone interact. energy: -1.011 local terms energy: -261.325826 where: bonds (distance) C4'-P energy: -44.181 bonds (distance) P-C4' energy: -55.882 flat angles C4'-P-C4' energy: -55.390 flat angles P-C4'-P energy: -35.505 tors. eta vs tors. theta energy: -70.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -857.361808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.361808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.361808 (E_RNA) where: Base-Base interactions energy: -594.873 where: short stacking energy: -236.041 Base-Backbone interact. energy: -1.070 local terms energy: -261.419342 where: bonds (distance) C4'-P energy: -48.658 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -61.415 flat angles P-C4'-P energy: -42.100 tors. eta vs tors. theta energy: -66.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -819.786665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.786665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.786665 (E_RNA) where: Base-Base interactions energy: -574.801 where: short stacking energy: -264.188 Base-Backbone interact. energy: 0.406 local terms energy: -245.392136 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -51.975 flat angles C4'-P-C4' energy: -57.999 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -76.992 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: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -745.122027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.122027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.122027 (E_RNA) where: Base-Base interactions energy: -508.376 where: short stacking energy: -213.553 Base-Backbone interact. energy: 2.076 local terms energy: -238.822117 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -58.701 flat angles C4'-P-C4' energy: -44.898 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -56.927 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: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -630.052688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.052688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.052688 (E_RNA) where: Base-Base interactions energy: -411.473 where: short stacking energy: -186.962 Base-Backbone interact. energy: -0.382 local terms energy: -218.197907 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -47.080 flat angles C4'-P-C4' energy: -52.689 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -43.323 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: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -579.048643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.048643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.048643 (E_RNA) where: Base-Base interactions energy: -376.958 where: short stacking energy: -171.124 Base-Backbone interact. energy: 0.826 local terms energy: -202.916293 where: bonds (distance) C4'-P energy: -37.549 bonds (distance) P-C4' energy: -51.786 flat angles C4'-P-C4' energy: -49.123 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -44.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -389.535059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.535059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.535059 (E_RNA) where: Base-Base interactions energy: -230.578 where: short stacking energy: -116.382 Base-Backbone interact. energy: -1.186 local terms energy: -157.771180 where: bonds (distance) C4'-P energy: -51.734 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -12.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -335.985857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.985857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.985857 (E_RNA) where: Base-Base interactions energy: -178.628 where: short stacking energy: -95.596 Base-Backbone interact. energy: -1.325 local terms energy: -156.033129 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -39.918 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -7.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -969.043473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.043473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.043473 (E_RNA) where: Base-Base interactions energy: -666.660 where: short stacking energy: -294.702 Base-Backbone interact. energy: -1.143 local terms energy: -301.239896 where: bonds (distance) C4'-P energy: -53.320 bonds (distance) P-C4' energy: -58.693 flat angles C4'-P-C4' energy: -55.512 flat angles P-C4'-P energy: -45.467 tors. eta vs tors. theta energy: -88.247 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: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -909.265137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.265137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.265137 (E_RNA) where: Base-Base interactions energy: -626.700 where: short stacking energy: -277.040 Base-Backbone interact. energy: -2.333 local terms energy: -280.231799 where: bonds (distance) C4'-P energy: -46.997 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -63.804 flat angles P-C4'-P energy: -36.239 tors. eta vs tors. theta energy: -82.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -904.403281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.403281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.403281 (E_RNA) where: Base-Base interactions energy: -642.150 where: short stacking energy: -264.517 Base-Backbone interact. energy: -1.591 local terms energy: -260.662667 where: bonds (distance) C4'-P energy: -46.103 bonds (distance) P-C4' energy: -52.895 flat angles C4'-P-C4' energy: -53.532 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -73.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -865.980768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.980768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.980768 (E_RNA) where: Base-Base interactions energy: -606.239 where: short stacking energy: -248.415 Base-Backbone interact. energy: -0.230 local terms energy: -259.511935 where: bonds (distance) C4'-P energy: -47.340 bonds (distance) P-C4' energy: -45.964 flat angles C4'-P-C4' energy: -50.040 flat angles P-C4'-P energy: -39.191 tors. eta vs tors. theta energy: -76.977 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: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -806.182285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.182285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.182285 (E_RNA) where: Base-Base interactions energy: -553.992 where: short stacking energy: -244.415 Base-Backbone interact. energy: 0.356 local terms energy: -252.546279 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -54.417 flat angles C4'-P-C4' energy: -58.904 flat angles P-C4'-P energy: -34.306 tors. eta vs tors. theta energy: -62.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -742.044659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.044659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.044659 (E_RNA) where: Base-Base interactions energy: -497.773 where: short stacking energy: -215.627 Base-Backbone interact. energy: -1.061 local terms energy: -243.211336 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -59.928 flat angles P-C4'-P energy: -45.516 tors. eta vs tors. theta energy: -56.801 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: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -673.778859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.778859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.778859 (E_RNA) where: Base-Base interactions energy: -451.922 where: short stacking energy: -207.092 Base-Backbone interact. energy: 0.272 local terms energy: -222.129481 where: bonds (distance) C4'-P energy: -52.725 bonds (distance) P-C4' energy: -49.374 flat angles C4'-P-C4' energy: -53.850 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -44.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -573.584569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.584569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.584569 (E_RNA) where: Base-Base interactions energy: -364.029 where: short stacking energy: -161.230 Base-Backbone interact. energy: -0.343 local terms energy: -209.212254 where: bonds (distance) C4'-P energy: -50.507 bonds (distance) P-C4' energy: -59.085 flat angles C4'-P-C4' energy: -36.997 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -482.354969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.354969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.354969 (E_RNA) where: Base-Base interactions energy: -291.370 where: short stacking energy: -151.401 Base-Backbone interact. energy: -1.132 local terms energy: -189.852389 where: bonds (distance) C4'-P energy: -41.580 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -53.311 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -27.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -342.547341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.547341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.547341 (E_RNA) where: Base-Base interactions energy: -194.004 where: short stacking energy: -107.183 Base-Backbone interact. energy: -0.634 local terms energy: -147.908479 where: bonds (distance) C4'-P energy: -40.518 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -41.553 flat angles P-C4'-P energy: -20.670 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: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -962.473371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.473371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.473371 (E_RNA) where: Base-Base interactions energy: -683.374 where: short stacking energy: -293.915 Base-Backbone interact. energy: -0.117 local terms energy: -278.981705 where: bonds (distance) C4'-P energy: -46.346 bonds (distance) P-C4' energy: -47.922 flat angles C4'-P-C4' energy: -63.647 flat angles P-C4'-P energy: -37.786 tors. eta vs tors. theta energy: -83.280 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: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -928.274884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.274884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.274884 (E_RNA) where: Base-Base interactions energy: -636.353 where: short stacking energy: -270.700 Base-Backbone interact. energy: -0.620 local terms energy: -291.301654 where: bonds (distance) C4'-P energy: -52.589 bonds (distance) P-C4' energy: -62.283 flat angles C4'-P-C4' energy: -59.560 flat angles P-C4'-P energy: -36.872 tors. eta vs tors. theta energy: -79.997 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: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -882.730797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.730797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.730797 (E_RNA) where: Base-Base interactions energy: -621.118 where: short stacking energy: -255.548 Base-Backbone interact. energy: -0.374 local terms energy: -261.238430 where: bonds (distance) C4'-P energy: -53.565 bonds (distance) P-C4' energy: -50.433 flat angles C4'-P-C4' energy: -47.987 flat angles P-C4'-P energy: -40.173 tors. eta vs tors. theta energy: -69.080 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: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -876.623556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.623556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.623556 (E_RNA) where: Base-Base interactions energy: -618.536 where: short stacking energy: -255.094 Base-Backbone interact. energy: -1.597 local terms energy: -256.491140 where: bonds (distance) C4'-P energy: -54.373 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -51.485 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -73.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -807.679623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.679623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.679623 (E_RNA) where: Base-Base interactions energy: -555.889 where: short stacking energy: -238.847 Base-Backbone interact. energy: -0.392 local terms energy: -251.398618 where: bonds (distance) C4'-P energy: -48.515 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -57.519 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -68.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -753.722548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.722548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.722548 (E_RNA) where: Base-Base interactions energy: -524.747 where: short stacking energy: -228.012 Base-Backbone interact. energy: -0.564 local terms energy: -228.411129 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -46.632 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -62.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -722.976433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.976433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.976433 (E_RNA) where: Base-Base interactions energy: -482.333 where: short stacking energy: -229.605 Base-Backbone interact. energy: -0.698 local terms energy: -239.945907 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -49.622 flat angles P-C4'-P energy: -37.322 tors. eta vs tors. theta energy: -65.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -581.383275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.383275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.383275 (E_RNA) where: Base-Base interactions energy: -370.149 where: short stacking energy: -172.249 Base-Backbone interact. energy: -0.823 local terms energy: -210.411414 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -49.558 flat angles C4'-P-C4' energy: -50.585 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -492.111063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.111063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.111063 (E_RNA) where: Base-Base interactions energy: -304.289 where: short stacking energy: -153.578 Base-Backbone interact. energy: -0.840 local terms energy: -186.981367 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -30.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -347.099876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.099876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.099876 (E_RNA) where: Base-Base interactions energy: -214.455 where: short stacking energy: -107.970 Base-Backbone interact. energy: 1.839 local terms energy: -134.483094 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -1.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -984.430576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.430576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.430576 (E_RNA) where: Base-Base interactions energy: -687.342 where: short stacking energy: -309.087 Base-Backbone interact. energy: -0.023 local terms energy: -297.066054 where: bonds (distance) C4'-P energy: -50.445 bonds (distance) P-C4' energy: -50.930 flat angles C4'-P-C4' energy: -65.451 flat angles P-C4'-P energy: -42.700 tors. eta vs tors. theta energy: -87.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -898.770885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.770885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.770885 (E_RNA) where: Base-Base interactions energy: -636.271 where: short stacking energy: -267.237 Base-Backbone interact. energy: -1.292 local terms energy: -261.207000 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -56.187 flat angles C4'-P-C4' energy: -56.630 flat angles P-C4'-P energy: -38.210 tors. eta vs tors. theta energy: -78.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -887.080617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.080617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.080617 (E_RNA) where: Base-Base interactions energy: -615.096 where: short stacking energy: -260.488 Base-Backbone interact. energy: -0.778 local terms energy: -271.206752 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -58.149 flat angles C4'-P-C4' energy: -53.550 flat angles P-C4'-P energy: -37.298 tors. eta vs tors. theta energy: -77.235 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: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -848.664825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.664825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.664825 (E_RNA) where: Base-Base interactions energy: -596.630 where: short stacking energy: -259.109 Base-Backbone interact. energy: 2.568 local terms energy: -254.602922 where: bonds (distance) C4'-P energy: -56.302 bonds (distance) P-C4' energy: -52.373 flat angles C4'-P-C4' energy: -54.958 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -70.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -859.665076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.665076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.665076 (E_RNA) where: Base-Base interactions energy: -582.006 where: short stacking energy: -253.499 Base-Backbone interact. energy: -0.316 local terms energy: -277.343126 where: bonds (distance) C4'-P energy: -48.765 bonds (distance) P-C4' energy: -58.520 flat angles C4'-P-C4' energy: -57.415 flat angles P-C4'-P energy: -38.950 tors. eta vs tors. theta energy: -73.693 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: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -752.958933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.958933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.958933 (E_RNA) where: Base-Base interactions energy: -512.518 where: short stacking energy: -238.676 Base-Backbone interact. energy: -0.866 local terms energy: -239.574895 where: bonds (distance) C4'-P energy: -51.682 bonds (distance) P-C4' energy: -47.468 flat angles C4'-P-C4' energy: -48.908 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -56.111 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: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -723.626987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.626987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.626987 (E_RNA) where: Base-Base interactions energy: -483.079 where: short stacking energy: -212.322 Base-Backbone interact. energy: -0.304 local terms energy: -240.244026 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -50.629 flat angles C4'-P-C4' energy: -51.526 flat angles P-C4'-P energy: -38.218 tors. eta vs tors. theta energy: -56.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -603.120131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.120131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.120131 (E_RNA) where: Base-Base interactions energy: -402.677 where: short stacking energy: -183.073 Base-Backbone interact. energy: -1.397 local terms energy: -199.045623 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -44.997 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -517.878689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.878689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.878689 (E_RNA) where: Base-Base interactions energy: -321.319 where: short stacking energy: -157.770 Base-Backbone interact. energy: -0.122 local terms energy: -196.437305 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -48.440 flat angles C4'-P-C4' energy: -40.027 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: -34.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -327.832214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.832214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.832214 (E_RNA) where: Base-Base interactions energy: -159.634 where: short stacking energy: -91.477 Base-Backbone interact. energy: 0.527 local terms energy: -168.725138 where: bonds (distance) C4'-P energy: -54.932 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: 7.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -986.839968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.839968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.839968 (E_RNA) where: Base-Base interactions energy: -689.878 where: short stacking energy: -312.270 Base-Backbone interact. energy: -3.236 local terms energy: -293.726397 where: bonds (distance) C4'-P energy: -46.913 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -68.904 flat angles P-C4'-P energy: -43.404 tors. eta vs tors. theta energy: -87.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -905.235474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.235474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.235474 (E_RNA) where: Base-Base interactions energy: -630.024 where: short stacking energy: -271.738 Base-Backbone interact. energy: -1.254 local terms energy: -273.956965 where: bonds (distance) C4'-P energy: -51.404 bonds (distance) P-C4' energy: -50.257 flat angles C4'-P-C4' energy: -56.712 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -81.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -892.886384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.886384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.886384 (E_RNA) where: Base-Base interactions energy: -610.890 where: short stacking energy: -242.756 Base-Backbone interact. energy: -0.740 local terms energy: -281.256791 where: bonds (distance) C4'-P energy: -52.141 bonds (distance) P-C4' energy: -53.916 flat angles C4'-P-C4' energy: -56.476 flat angles P-C4'-P energy: -41.798 tors. eta vs tors. theta energy: -76.926 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: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -858.328405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.328405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.328405 (E_RNA) where: Base-Base interactions energy: -619.982 where: short stacking energy: -253.285 Base-Backbone interact. energy: -1.389 local terms energy: -236.957787 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -55.647 flat angles P-C4'-P energy: -35.191 tors. eta vs tors. theta energy: -64.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -822.997798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.997798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.997798 (E_RNA) where: Base-Base interactions energy: -582.213 where: short stacking energy: -256.365 Base-Backbone interact. energy: -0.641 local terms energy: -240.143750 where: bonds (distance) C4'-P energy: -40.623 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -53.338 flat angles P-C4'-P energy: -35.970 tors. eta vs tors. theta energy: -70.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -755.354078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.354078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.354078 (E_RNA) where: Base-Base interactions energy: -530.555 where: short stacking energy: -242.087 Base-Backbone interact. energy: -1.521 local terms energy: -223.277409 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -52.213 flat angles P-C4'-P energy: -37.355 tors. eta vs tors. theta energy: -59.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -660.221488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.221488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.221488 (E_RNA) where: Base-Base interactions energy: -444.943 where: short stacking energy: -189.057 Base-Backbone interact. energy: -1.334 local terms energy: -213.943979 where: bonds (distance) C4'-P energy: -45.130 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -41.661 flat angles P-C4'-P energy: -36.917 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -599.816156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.816156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.816156 (E_RNA) where: Base-Base interactions energy: -413.546 where: short stacking energy: -173.167 Base-Backbone interact. energy: -0.294 local terms energy: -185.975852 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -29.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -543.929346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.929346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.929346 (E_RNA) where: Base-Base interactions energy: -340.341 where: short stacking energy: -166.984 Base-Backbone interact. energy: 0.744 local terms energy: -204.332771 where: bonds (distance) C4'-P energy: -45.933 bonds (distance) P-C4' energy: -49.801 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -42.655 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: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -335.662580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.662580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.662580 (E_RNA) where: Base-Base interactions energy: -168.637 where: short stacking energy: -102.547 Base-Backbone interact. energy: 1.117 local terms energy: -168.141839 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -51.110 flat angles C4'-P-C4' energy: -41.659 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -12.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -979.393459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.393459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.393459 (E_RNA) where: Base-Base interactions energy: -674.558 where: short stacking energy: -295.285 Base-Backbone interact. energy: -0.351 local terms energy: -304.484524 where: bonds (distance) C4'-P energy: -50.242 bonds (distance) P-C4' energy: -58.410 flat angles C4'-P-C4' energy: -67.858 flat angles P-C4'-P energy: -43.247 tors. eta vs tors. theta energy: -84.728 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: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -920.975849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.975849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.975849 (E_RNA) where: Base-Base interactions energy: -629.441 where: short stacking energy: -271.965 Base-Backbone interact. energy: -2.012 local terms energy: -289.523197 where: bonds (distance) C4'-P energy: -49.559 bonds (distance) P-C4' energy: -58.860 flat angles C4'-P-C4' energy: -58.225 flat angles P-C4'-P energy: -39.827 tors. eta vs tors. theta energy: -83.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -886.048544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.048544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.048544 (E_RNA) where: Base-Base interactions energy: -609.989 where: short stacking energy: -249.456 Base-Backbone interact. energy: -2.551 local terms energy: -273.508307 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -60.656 flat angles C4'-P-C4' energy: -51.364 flat angles P-C4'-P energy: -41.920 tors. eta vs tors. theta energy: -76.261 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: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -867.293884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.293884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.293884 (E_RNA) where: Base-Base interactions energy: -611.981 where: short stacking energy: -252.870 Base-Backbone interact. energy: -1.096 local terms energy: -254.217184 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -48.048 flat angles C4'-P-C4' energy: -53.325 flat angles P-C4'-P energy: -43.927 tors. eta vs tors. theta energy: -65.437 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: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -842.360844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.360844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.360844 (E_RNA) where: Base-Base interactions energy: -568.677 where: short stacking energy: -271.241 Base-Backbone interact. energy: -1.515 local terms energy: -272.168782 where: bonds (distance) C4'-P energy: -49.367 bonds (distance) P-C4' energy: -51.329 flat angles C4'-P-C4' energy: -55.847 flat angles P-C4'-P energy: -41.403 tors. eta vs tors. theta energy: -74.224 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: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -785.084164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.084164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.084164 (E_RNA) where: Base-Base interactions energy: -535.405 where: short stacking energy: -236.656 Base-Backbone interact. energy: -0.389 local terms energy: -249.289787 where: bonds (distance) C4'-P energy: -46.992 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -55.865 flat angles P-C4'-P energy: -33.399 tors. eta vs tors. theta energy: -66.557 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: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -706.584241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.584241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.584241 (E_RNA) where: Base-Base interactions energy: -468.502 where: short stacking energy: -206.960 Base-Backbone interact. energy: -0.161 local terms energy: -237.921995 where: bonds (distance) C4'-P energy: -52.923 bonds (distance) P-C4' energy: -51.950 flat angles C4'-P-C4' energy: -51.272 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -55.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -588.565630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.565630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.565630 (E_RNA) where: Base-Base interactions energy: -390.200 where: short stacking energy: -160.773 Base-Backbone interact. energy: -0.793 local terms energy: -197.571786 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -47.112 flat angles P-C4'-P energy: -36.823 tors. eta vs tors. theta energy: -35.417 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: 444 Temperature: 1.300000 Total energy: -548.367041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.367041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.367041 (E_RNA) where: Base-Base interactions energy: -359.170 where: short stacking energy: -179.180 Base-Backbone interact. energy: 0.835 local terms energy: -190.031981 where: bonds (distance) C4'-P energy: -46.968 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -29.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -323.928370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.928370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.928370 (E_RNA) where: Base-Base interactions energy: -173.096 where: short stacking energy: -97.197 Base-Backbone interact. energy: 0.014 local terms energy: -150.846623 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -37.320 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -33.014 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: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -968.492704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.492704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.492704 (E_RNA) where: Base-Base interactions energy: -679.858 where: short stacking energy: -316.549 Base-Backbone interact. energy: -0.997 local terms energy: -287.637956 where: bonds (distance) C4'-P energy: -53.103 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -64.751 flat angles P-C4'-P energy: -41.445 tors. eta vs tors. theta energy: -87.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -879.083174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.083174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.083174 (E_RNA) where: Base-Base interactions energy: -619.491 where: short stacking energy: -254.876 Base-Backbone interact. energy: -0.610 local terms energy: -258.982179 where: bonds (distance) C4'-P energy: -49.450 bonds (distance) P-C4' energy: -47.480 flat angles C4'-P-C4' energy: -60.982 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -65.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -909.048672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.048672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.048672 (E_RNA) where: Base-Base interactions energy: -622.564 where: short stacking energy: -264.607 Base-Backbone interact. energy: -1.766 local terms energy: -284.718646 where: bonds (distance) C4'-P energy: -57.828 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -61.148 flat angles P-C4'-P energy: -39.105 tors. eta vs tors. theta energy: -78.912 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: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -862.194107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.194107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.194107 (E_RNA) where: Base-Base interactions energy: -593.333 where: short stacking energy: -267.963 Base-Backbone interact. energy: -0.263 local terms energy: -268.598255 where: bonds (distance) C4'-P energy: -52.587 bonds (distance) P-C4' energy: -47.269 flat angles C4'-P-C4' energy: -60.819 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -74.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -832.374540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.374540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.374540 (E_RNA) where: Base-Base interactions energy: -586.706 where: short stacking energy: -238.757 Base-Backbone interact. energy: 0.638 local terms energy: -246.306925 where: bonds (distance) C4'-P energy: -49.695 bonds (distance) P-C4' energy: -47.445 flat angles C4'-P-C4' energy: -53.569 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -64.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -779.724441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.724441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.724441 (E_RNA) where: Base-Base interactions energy: -536.440 where: short stacking energy: -244.601 Base-Backbone interact. energy: -0.272 local terms energy: -243.012680 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -57.860 flat angles C4'-P-C4' energy: -56.229 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -67.438 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: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -760.634199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.634199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.634199 (E_RNA) where: Base-Base interactions energy: -543.154 where: short stacking energy: -233.928 Base-Backbone interact. energy: -0.295 local terms energy: -217.185356 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -39.432 flat angles C4'-P-C4' energy: -51.815 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -60.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -567.282527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.282527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.282527 (E_RNA) where: Base-Base interactions energy: -366.908 where: short stacking energy: -154.703 Base-Backbone interact. energy: -2.040 local terms energy: -198.334310 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -50.334 flat angles C4'-P-C4' energy: -50.376 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -30.146 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: 445 Temperature: 1.300000 Total energy: -524.393647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.393647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.393647 (E_RNA) where: Base-Base interactions energy: -333.376 where: short stacking energy: -146.967 Base-Backbone interact. energy: -1.512 local terms energy: -189.505250 where: bonds (distance) C4'-P energy: -48.781 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -299.633178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.633178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.633178 (E_RNA) where: Base-Base interactions energy: -157.251 where: short stacking energy: -65.066 Base-Backbone interact. energy: -1.674 local terms energy: -140.708168 where: bonds (distance) C4'-P energy: -40.744 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -42.442 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: 9.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -986.777019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.777019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.777019 (E_RNA) where: Base-Base interactions energy: -680.946 where: short stacking energy: -309.077 Base-Backbone interact. energy: 0.046 local terms energy: -305.876645 where: bonds (distance) C4'-P energy: -51.088 bonds (distance) P-C4' energy: -55.955 flat angles C4'-P-C4' energy: -67.706 flat angles P-C4'-P energy: -43.151 tors. eta vs tors. theta energy: -87.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -894.310561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.310561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.310561 (E_RNA) where: Base-Base interactions energy: -614.908 where: short stacking energy: -268.167 Base-Backbone interact. energy: -1.082 local terms energy: -278.320182 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -53.157 flat angles C4'-P-C4' energy: -56.037 flat angles P-C4'-P energy: -47.347 tors. eta vs tors. theta energy: -78.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -907.924675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.924675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.924675 (E_RNA) where: Base-Base interactions energy: -634.252 where: short stacking energy: -268.590 Base-Backbone interact. energy: -0.822 local terms energy: -272.851280 where: bonds (distance) C4'-P energy: -49.184 bonds (distance) P-C4' energy: -51.210 flat angles C4'-P-C4' energy: -54.087 flat angles P-C4'-P energy: -38.416 tors. eta vs tors. theta energy: -79.954 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: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -847.090059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.090059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.090059 (E_RNA) where: Base-Base interactions energy: -602.293 where: short stacking energy: -269.497 Base-Backbone interact. energy: -0.303 local terms energy: -244.494153 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -57.549 flat angles C4'-P-C4' energy: -59.103 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -63.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -816.512738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.512738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.512738 (E_RNA) where: Base-Base interactions energy: -566.506 where: short stacking energy: -242.886 Base-Backbone interact. energy: -1.685 local terms energy: -248.321533 where: bonds (distance) C4'-P energy: -43.877 bonds (distance) P-C4' energy: -53.814 flat angles C4'-P-C4' energy: -55.296 flat angles P-C4'-P energy: -33.491 tors. eta vs tors. theta energy: -61.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -764.035208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.035208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.035208 (E_RNA) where: Base-Base interactions energy: -507.933 where: short stacking energy: -242.107 Base-Backbone interact. energy: -2.675 local terms energy: -253.427204 where: bonds (distance) C4'-P energy: -49.046 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -50.530 flat angles P-C4'-P energy: -35.227 tors. eta vs tors. theta energy: -69.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -762.494735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.494735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.494735 (E_RNA) where: Base-Base interactions energy: -526.874 where: short stacking energy: -228.599 Base-Backbone interact. energy: -0.243 local terms energy: -235.377119 where: bonds (distance) C4'-P energy: -41.573 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -47.527 flat angles P-C4'-P energy: -35.291 tors. eta vs tors. theta energy: -63.980 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: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -596.688639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.688639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.688639 (E_RNA) where: Base-Base interactions energy: -408.437 where: short stacking energy: -183.395 Base-Backbone interact. energy: -1.268 local terms energy: -186.983335 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -39.497 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -43.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -492.519717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.519717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.519717 (E_RNA) where: Base-Base interactions energy: -302.649 where: short stacking energy: -157.084 Base-Backbone interact. energy: 0.860 local terms energy: -190.730032 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -45.513 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: -29.926 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: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -372.821421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.821421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.821421 (E_RNA) where: Base-Base interactions energy: -190.714 where: short stacking energy: -98.302 Base-Backbone interact. energy: -0.626 local terms energy: -181.481222 where: bonds (distance) C4'-P energy: -48.186 bonds (distance) P-C4' energy: -51.097 flat angles C4'-P-C4' energy: -46.668 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -12.974 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: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -985.470898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.470898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.470898 (E_RNA) where: Base-Base interactions energy: -686.788 where: short stacking energy: -294.309 Base-Backbone interact. energy: -0.977 local terms energy: -297.705631 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -54.821 flat angles C4'-P-C4' energy: -66.595 flat angles P-C4'-P energy: -43.693 tors. eta vs tors. theta energy: -86.017 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: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -913.854261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.854261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.854261 (E_RNA) where: Base-Base interactions energy: -628.714 where: short stacking energy: -270.355 Base-Backbone interact. energy: -0.800 local terms energy: -284.340229 where: bonds (distance) C4'-P energy: -50.413 bonds (distance) P-C4' energy: -59.612 flat angles C4'-P-C4' energy: -58.367 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -81.813 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: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -897.132706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.132706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.132706 (E_RNA) where: Base-Base interactions energy: -612.404 where: short stacking energy: -266.256 Base-Backbone interact. energy: -3.108 local terms energy: -281.620568 where: bonds (distance) C4'-P energy: -54.366 bonds (distance) P-C4' energy: -49.291 flat angles C4'-P-C4' energy: -56.656 flat angles P-C4'-P energy: -41.766 tors. eta vs tors. theta energy: -79.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -844.332959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.332959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.332959 (E_RNA) where: Base-Base interactions energy: -570.757 where: short stacking energy: -253.348 Base-Backbone interact. energy: -0.666 local terms energy: -272.909886 where: bonds (distance) C4'-P energy: -54.513 bonds (distance) P-C4' energy: -54.200 flat angles C4'-P-C4' energy: -56.531 flat angles P-C4'-P energy: -43.843 tors. eta vs tors. theta energy: -63.824 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: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -845.977587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.977587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.977587 (E_RNA) where: Base-Base interactions energy: -586.749 where: short stacking energy: -246.862 Base-Backbone interact. energy: 3.622 local terms energy: -262.850283 where: bonds (distance) C4'-P energy: -57.181 bonds (distance) P-C4' energy: -51.583 flat angles C4'-P-C4' energy: -60.886 flat angles P-C4'-P energy: -40.621 tors. eta vs tors. theta energy: -52.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -788.506343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.506343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.506343 (E_RNA) where: Base-Base interactions energy: -536.301 where: short stacking energy: -238.148 Base-Backbone interact. energy: -0.477 local terms energy: -251.728443 where: bonds (distance) C4'-P energy: -54.635 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -48.249 flat angles P-C4'-P energy: -37.251 tors. eta vs tors. theta energy: -62.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -763.644989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.644989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.644989 (E_RNA) where: Base-Base interactions energy: -526.613 where: short stacking energy: -224.042 Base-Backbone interact. energy: -0.246 local terms energy: -236.785700 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -54.791 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -60.307 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: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -617.429939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.429939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.429939 (E_RNA) where: Base-Base interactions energy: -419.425 where: short stacking energy: -179.939 Base-Backbone interact. energy: -0.598 local terms energy: -197.407066 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -52.023 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -459.153207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.153207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.153207 (E_RNA) where: Base-Base interactions energy: -281.542 where: short stacking energy: -127.928 Base-Backbone interact. energy: -1.935 local terms energy: -175.675895 where: bonds (distance) C4'-P energy: -47.866 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -17.705 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: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -353.844506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.844506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.844506 (E_RNA) where: Base-Base interactions energy: -183.622 where: short stacking energy: -104.683 Base-Backbone interact. energy: -0.660 local terms energy: -169.562602 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -45.092 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -14.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -988.298314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.298314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.298314 (E_RNA) where: Base-Base interactions energy: -676.962 where: short stacking energy: -306.388 Base-Backbone interact. energy: -2.401 local terms energy: -308.935650 where: bonds (distance) C4'-P energy: -56.057 bonds (distance) P-C4' energy: -58.470 flat angles C4'-P-C4' energy: -60.197 flat angles P-C4'-P energy: -47.709 tors. eta vs tors. theta energy: -86.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -912.199810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.199810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.199810 (E_RNA) where: Base-Base interactions energy: -631.631 where: short stacking energy: -269.274 Base-Backbone interact. energy: -0.796 local terms energy: -279.772930 where: bonds (distance) C4'-P energy: -54.670 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -57.471 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -80.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -885.223149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.223149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.223149 (E_RNA) where: Base-Base interactions energy: -616.199 where: short stacking energy: -238.567 Base-Backbone interact. energy: 1.700 local terms energy: -270.723802 where: bonds (distance) C4'-P energy: -48.132 bonds (distance) P-C4' energy: -55.953 flat angles C4'-P-C4' energy: -55.531 flat angles P-C4'-P energy: -39.324 tors. eta vs tors. theta energy: -71.784 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: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -838.640229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.640229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.640229 (E_RNA) where: Base-Base interactions energy: -574.843 where: short stacking energy: -275.160 Base-Backbone interact. energy: -0.235 local terms energy: -263.561999 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -58.606 flat angles P-C4'-P energy: -39.193 tors. eta vs tors. theta energy: -79.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -817.711523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.711523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.711523 (E_RNA) where: Base-Base interactions energy: -575.661 where: short stacking energy: -250.777 Base-Backbone interact. energy: 2.685 local terms energy: -244.735456 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -50.253 flat angles C4'-P-C4' energy: -51.956 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -66.254 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: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -772.154042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.154042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.154042 (E_RNA) where: Base-Base interactions energy: -544.226 where: short stacking energy: -226.282 Base-Backbone interact. energy: -0.549 local terms energy: -227.378851 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -47.990 flat angles C4'-P-C4' energy: -55.188 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -54.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -745.824578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.824578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.824578 (E_RNA) where: Base-Base interactions energy: -502.424 where: short stacking energy: -234.150 Base-Backbone interact. energy: 0.264 local terms energy: -243.664746 where: bonds (distance) C4'-P energy: -56.254 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -53.767 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: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -609.170244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.170244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.170244 (E_RNA) where: Base-Base interactions energy: -406.702 where: short stacking energy: -171.312 Base-Backbone interact. energy: -0.200 local terms energy: -202.268758 where: bonds (distance) C4'-P energy: -43.789 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -49.066 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -40.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -427.302261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.302261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.302261 (E_RNA) where: Base-Base interactions energy: -256.203 where: short stacking energy: -130.465 Base-Backbone interact. energy: 0.135 local terms energy: -171.233654 where: bonds (distance) C4'-P energy: -51.271 bonds (distance) P-C4' energy: -54.316 flat angles C4'-P-C4' energy: -38.334 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -6.094 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: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -351.029202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.029202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.029202 (E_RNA) where: Base-Base interactions energy: -194.949 where: short stacking energy: -120.824 Base-Backbone interact. energy: -0.920 local terms energy: -155.160201 where: bonds (distance) C4'-P energy: -52.419 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -8.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1007.460119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.460119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.460119 (E_RNA) where: Base-Base interactions energy: -699.800 where: short stacking energy: -304.942 Base-Backbone interact. energy: -2.256 local terms energy: -305.404247 where: bonds (distance) C4'-P energy: -56.536 bonds (distance) P-C4' energy: -49.465 flat angles C4'-P-C4' energy: -63.924 flat angles P-C4'-P energy: -47.054 tors. eta vs tors. theta energy: -88.425 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: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -907.833506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.833506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.833506 (E_RNA) where: Base-Base interactions energy: -614.619 where: short stacking energy: -260.554 Base-Backbone interact. energy: 1.168 local terms energy: -294.382969 where: bonds (distance) C4'-P energy: -55.311 bonds (distance) P-C4' energy: -51.647 flat angles C4'-P-C4' energy: -59.551 flat angles P-C4'-P energy: -45.215 tors. eta vs tors. theta energy: -82.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -903.734624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.734624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.734624 (E_RNA) where: Base-Base interactions energy: -635.496 where: short stacking energy: -262.346 Base-Backbone interact. energy: -1.351 local terms energy: -266.887911 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -49.501 flat angles C4'-P-C4' energy: -58.513 flat angles P-C4'-P energy: -39.577 tors. eta vs tors. theta energy: -73.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -868.876051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.876051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.876051 (E_RNA) where: Base-Base interactions energy: -616.588 where: short stacking energy: -246.190 Base-Backbone interact. energy: 1.736 local terms energy: -254.024356 where: bonds (distance) C4'-P energy: -49.914 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -61.262 flat angles P-C4'-P energy: -40.075 tors. eta vs tors. theta energy: -60.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -840.244470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.244470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.244470 (E_RNA) where: Base-Base interactions energy: -565.766 where: short stacking energy: -252.434 Base-Backbone interact. energy: -1.084 local terms energy: -273.394205 where: bonds (distance) C4'-P energy: -54.730 bonds (distance) P-C4' energy: -52.607 flat angles C4'-P-C4' energy: -55.556 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -76.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -793.349834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.349834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.349834 (E_RNA) where: Base-Base interactions energy: -563.909 where: short stacking energy: -225.088 Base-Backbone interact. energy: -1.017 local terms energy: -228.423149 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -54.446 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -60.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -720.002787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.002787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.002787 (E_RNA) where: Base-Base interactions energy: -480.367 where: short stacking energy: -213.179 Base-Backbone interact. energy: -0.545 local terms energy: -239.090461 where: bonds (distance) C4'-P energy: -51.896 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -51.014 flat angles P-C4'-P energy: -38.169 tors. eta vs tors. theta energy: -51.523 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: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -622.164738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.164738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.164738 (E_RNA) where: Base-Base interactions energy: -401.617 where: short stacking energy: -197.027 Base-Backbone interact. energy: -0.949 local terms energy: -219.598984 where: bonds (distance) C4'-P energy: -49.436 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -56.810 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -51.601 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: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -425.042585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.042585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.042585 (E_RNA) where: Base-Base interactions energy: -238.004 where: short stacking energy: -118.006 Base-Backbone interact. energy: -2.146 local terms energy: -184.892006 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -52.378 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -22.920 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: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -325.150492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.150492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.150492 (E_RNA) where: Base-Base interactions energy: -172.592 where: short stacking energy: -95.569 Base-Backbone interact. energy: -2.354 local terms energy: -150.205006 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -50.051 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -1.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -989.202480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.202480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.202480 (E_RNA) where: Base-Base interactions energy: -685.004 where: short stacking energy: -306.437 Base-Backbone interact. energy: -1.399 local terms energy: -302.799810 where: bonds (distance) C4'-P energy: -54.703 bonds (distance) P-C4' energy: -52.544 flat angles C4'-P-C4' energy: -62.948 flat angles P-C4'-P energy: -44.027 tors. eta vs tors. theta energy: -88.578 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: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -916.946779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.946779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.946779 (E_RNA) where: Base-Base interactions energy: -634.047 where: short stacking energy: -269.045 Base-Backbone interact. energy: -1.843 local terms energy: -281.057109 where: bonds (distance) C4'-P energy: -52.056 bonds (distance) P-C4' energy: -53.519 flat angles C4'-P-C4' energy: -59.783 flat angles P-C4'-P energy: -37.887 tors. eta vs tors. theta energy: -77.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -901.229256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.229256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.229256 (E_RNA) where: Base-Base interactions energy: -641.432 where: short stacking energy: -263.250 Base-Backbone interact. energy: -1.606 local terms energy: -258.191373 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -58.164 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -71.194 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: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -882.947900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.947900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.947900 (E_RNA) where: Base-Base interactions energy: -594.331 where: short stacking energy: -276.349 Base-Backbone interact. energy: -0.944 local terms energy: -287.673050 where: bonds (distance) C4'-P energy: -54.097 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -62.077 flat angles P-C4'-P energy: -41.090 tors. eta vs tors. theta energy: -83.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -849.803969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.803969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.803969 (E_RNA) where: Base-Base interactions energy: -581.224 where: short stacking energy: -244.523 Base-Backbone interact. energy: -1.478 local terms energy: -267.101667 where: bonds (distance) C4'-P energy: -57.906 bonds (distance) P-C4' energy: -47.769 flat angles C4'-P-C4' energy: -51.322 flat angles P-C4'-P energy: -39.325 tors. eta vs tors. theta energy: -70.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -809.256893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.256893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.256893 (E_RNA) where: Base-Base interactions energy: -554.970 where: short stacking energy: -247.158 Base-Backbone interact. energy: -1.671 local terms energy: -252.616025 where: bonds (distance) C4'-P energy: -35.631 bonds (distance) P-C4' energy: -52.763 flat angles C4'-P-C4' energy: -57.933 flat angles P-C4'-P energy: -41.857 tors. eta vs tors. theta energy: -64.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -760.295001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.295001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.295001 (E_RNA) where: Base-Base interactions energy: -534.671 where: short stacking energy: -233.151 Base-Backbone interact. energy: -0.256 local terms energy: -225.368406 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -49.376 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -64.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -604.407715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.407715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.407715 (E_RNA) where: Base-Base interactions energy: -415.833 where: short stacking energy: -171.658 Base-Backbone interact. energy: 2.042 local terms energy: -190.616698 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -322.394256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.394256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.394256 (E_RNA) where: Base-Base interactions energy: -153.189 where: short stacking energy: -97.221 Base-Backbone interact. energy: 7.848 local terms energy: -177.053715 where: bonds (distance) C4'-P energy: -47.503 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -45.757 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -4.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -417.888015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.888015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.888015 (E_RNA) where: Base-Base interactions energy: -245.593 where: short stacking energy: -127.447 Base-Backbone interact. energy: 0.374 local terms energy: -172.669326 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -45.396 flat angles C4'-P-C4' energy: -49.100 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -15.409 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: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -969.883655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.883655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.883655 (E_RNA) where: Base-Base interactions energy: -667.513 where: short stacking energy: -283.182 Base-Backbone interact. energy: -0.288 local terms energy: -302.082685 where: bonds (distance) C4'-P energy: -52.504 bonds (distance) P-C4' energy: -56.009 flat angles C4'-P-C4' energy: -62.322 flat angles P-C4'-P energy: -47.664 tors. eta vs tors. theta energy: -83.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -907.048740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.048740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.048740 (E_RNA) where: Base-Base interactions energy: -627.914 where: short stacking energy: -258.718 Base-Backbone interact. energy: -0.694 local terms energy: -278.440779 where: bonds (distance) C4'-P energy: -56.576 bonds (distance) P-C4' energy: -55.567 flat angles C4'-P-C4' energy: -60.978 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -75.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -908.433118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.433118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.433118 (E_RNA) where: Base-Base interactions energy: -651.241 where: short stacking energy: -274.527 Base-Backbone interact. energy: 0.982 local terms energy: -258.174946 where: bonds (distance) C4'-P energy: -56.327 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -56.372 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -76.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -866.421523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.421523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.421523 (E_RNA) where: Base-Base interactions energy: -599.429 where: short stacking energy: -250.940 Base-Backbone interact. energy: -0.314 local terms energy: -266.678399 where: bonds (distance) C4'-P energy: -49.486 bonds (distance) P-C4' energy: -48.634 flat angles C4'-P-C4' energy: -58.744 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -76.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -801.605378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.605378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.605378 (E_RNA) where: Base-Base interactions energy: -560.786 where: short stacking energy: -252.567 Base-Backbone interact. energy: -1.141 local terms energy: -239.679213 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -49.243 flat angles C4'-P-C4' energy: -52.038 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -64.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -811.812668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.812668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.812668 (E_RNA) where: Base-Base interactions energy: -567.380 where: short stacking energy: -257.328 Base-Backbone interact. energy: -0.352 local terms energy: -244.080235 where: bonds (distance) C4'-P energy: -36.335 bonds (distance) P-C4' energy: -47.297 flat angles C4'-P-C4' energy: -57.121 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -67.239 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: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -708.381733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.381733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.381733 (E_RNA) where: Base-Base interactions energy: -477.812 where: short stacking energy: -196.490 Base-Backbone interact. energy: -0.601 local terms energy: -229.968863 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -58.004 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -50.578 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: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -592.000525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.000525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.000525 (E_RNA) where: Base-Base interactions energy: -388.619 where: short stacking energy: -164.957 Base-Backbone interact. energy: -0.960 local terms energy: -202.421757 where: bonds (distance) C4'-P energy: -47.805 bonds (distance) P-C4' energy: -47.250 flat angles C4'-P-C4' energy: -44.925 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -397.588204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.588204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.588204 (E_RNA) where: Base-Base interactions energy: -212.553 where: short stacking energy: -122.978 Base-Backbone interact. energy: 0.959 local terms energy: -185.994092 where: bonds (distance) C4'-P energy: -51.779 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -13.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -386.418330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.418330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.418330 (E_RNA) where: Base-Base interactions energy: -240.666 where: short stacking energy: -112.176 Base-Backbone interact. energy: -2.009 local terms energy: -143.743649 where: bonds (distance) C4'-P energy: -34.602 bonds (distance) P-C4' energy: -52.294 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -22.652 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: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -973.467734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.467734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.467734 (E_RNA) where: Base-Base interactions energy: -681.231 where: short stacking energy: -305.096 Base-Backbone interact. energy: -0.164 local terms energy: -292.073137 where: bonds (distance) C4'-P energy: -52.612 bonds (distance) P-C4' energy: -47.090 flat angles C4'-P-C4' energy: -60.691 flat angles P-C4'-P energy: -49.336 tors. eta vs tors. theta energy: -82.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -899.941937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.941937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.941937 (E_RNA) where: Base-Base interactions energy: -622.401 where: short stacking energy: -265.194 Base-Backbone interact. energy: -2.028 local terms energy: -275.512421 where: bonds (distance) C4'-P energy: -54.360 bonds (distance) P-C4' energy: -51.145 flat angles C4'-P-C4' energy: -54.049 flat angles P-C4'-P energy: -40.734 tors. eta vs tors. theta energy: -75.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -906.073468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.073468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.073468 (E_RNA) where: Base-Base interactions energy: -626.656 where: short stacking energy: -278.169 Base-Backbone interact. energy: -0.554 local terms energy: -278.863381 where: bonds (distance) C4'-P energy: -51.681 bonds (distance) P-C4' energy: -50.607 flat angles C4'-P-C4' energy: -55.640 flat angles P-C4'-P energy: -38.423 tors. eta vs tors. theta energy: -82.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -877.486793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.486793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.486793 (E_RNA) where: Base-Base interactions energy: -616.654 where: short stacking energy: -240.494 Base-Backbone interact. energy: -1.780 local terms energy: -259.052286 where: bonds (distance) C4'-P energy: -46.413 bonds (distance) P-C4' energy: -54.841 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -36.230 tors. eta vs tors. theta energy: -73.737 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: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -807.964775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.964775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.964775 (E_RNA) where: Base-Base interactions energy: -564.975 where: short stacking energy: -238.833 Base-Backbone interact. energy: 0.909 local terms energy: -243.898718 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -51.655 flat angles P-C4'-P energy: -39.363 tors. eta vs tors. theta energy: -59.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -785.736736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.736736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.736736 (E_RNA) where: Base-Base interactions energy: -547.015 where: short stacking energy: -260.815 Base-Backbone interact. energy: -2.016 local terms energy: -236.705863 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -44.839 flat angles C4'-P-C4' energy: -52.008 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -71.828 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: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -737.447254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.447254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.447254 (E_RNA) where: Base-Base interactions energy: -518.034 where: short stacking energy: -221.146 Base-Backbone interact. energy: -0.144 local terms energy: -219.269721 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -45.499 flat angles C4'-P-C4' energy: -46.391 flat angles P-C4'-P energy: -36.026 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -583.510327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.510327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.510327 (E_RNA) where: Base-Base interactions energy: -391.660 where: short stacking energy: -174.017 Base-Backbone interact. energy: -0.897 local terms energy: -190.953433 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -36.334 flat angles C4'-P-C4' energy: -54.712 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -39.523 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: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -447.540983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.540983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.540983 (E_RNA) where: Base-Base interactions energy: -264.867 where: short stacking energy: -122.468 Base-Backbone interact. energy: 0.481 local terms energy: -183.155105 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -40.284 flat angles P-C4'-P energy: -32.450 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: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -443.264511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.264511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.264511 (E_RNA) where: Base-Base interactions energy: -270.986 where: short stacking energy: -134.531 Base-Backbone interact. energy: -1.009 local terms energy: -171.268981 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -19.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -980.117322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.117322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.117322 (E_RNA) where: Base-Base interactions energy: -673.120 where: short stacking energy: -301.384 Base-Backbone interact. energy: -1.592 local terms energy: -305.405710 where: bonds (distance) C4'-P energy: -51.923 bonds (distance) P-C4' energy: -61.419 flat angles C4'-P-C4' energy: -63.193 flat angles P-C4'-P energy: -44.439 tors. eta vs tors. theta energy: -84.432 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: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -921.316606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.316606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.316606 (E_RNA) where: Base-Base interactions energy: -640.506 where: short stacking energy: -274.633 Base-Backbone interact. energy: -1.459 local terms energy: -279.351341 where: bonds (distance) C4'-P energy: -52.210 bonds (distance) P-C4' energy: -50.105 flat angles C4'-P-C4' energy: -53.685 flat angles P-C4'-P energy: -41.630 tors. eta vs tors. theta energy: -81.722 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: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -878.963790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.963790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.963790 (E_RNA) where: Base-Base interactions energy: -616.240 where: short stacking energy: -244.656 Base-Backbone interact. energy: -0.792 local terms energy: -261.931010 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -58.600 flat angles P-C4'-P energy: -39.325 tors. eta vs tors. theta energy: -74.124 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: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -837.098351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.098351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.098351 (E_RNA) where: Base-Base interactions energy: -582.069 where: short stacking energy: -245.283 Base-Backbone interact. energy: -1.564 local terms energy: -253.464577 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -55.330 flat angles P-C4'-P energy: -42.501 tors. eta vs tors. theta energy: -68.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -846.687920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.687920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.687920 (E_RNA) where: Base-Base interactions energy: -598.279 where: short stacking energy: -237.971 Base-Backbone interact. energy: 0.131 local terms energy: -248.540608 where: bonds (distance) C4'-P energy: -42.061 bonds (distance) P-C4' energy: -60.042 flat angles C4'-P-C4' energy: -47.838 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -64.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -746.884131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.884131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.884131 (E_RNA) where: Base-Base interactions energy: -524.334 where: short stacking energy: -201.026 Base-Backbone interact. energy: -0.407 local terms energy: -222.142780 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -51.277 flat angles C4'-P-C4' energy: -49.173 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -49.807 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: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -730.304248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.304248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.304248 (E_RNA) where: Base-Base interactions energy: -497.953 where: short stacking energy: -230.013 Base-Backbone interact. energy: -0.560 local terms energy: -231.791057 where: bonds (distance) C4'-P energy: -44.244 bonds (distance) P-C4' energy: -39.823 flat angles C4'-P-C4' energy: -54.317 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -60.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -637.234805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.234805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.234805 (E_RNA) where: Base-Base interactions energy: -422.870 where: short stacking energy: -179.712 Base-Backbone interact. energy: -0.635 local terms energy: -213.730125 where: bonds (distance) C4'-P energy: -48.959 bonds (distance) P-C4' energy: -43.211 flat angles C4'-P-C4' energy: -39.310 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -50.350 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: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -423.225091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.225091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.225091 (E_RNA) where: Base-Base interactions energy: -259.267 where: short stacking energy: -124.381 Base-Backbone interact. energy: 2.238 local terms energy: -166.196889 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -49.189 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -11.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -429.546993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.546993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.546993 (E_RNA) where: Base-Base interactions energy: -261.547 where: short stacking energy: -124.631 Base-Backbone interact. energy: -1.739 local terms energy: -166.260751 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -46.846 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -14.075 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: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -969.599517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.599517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.599517 (E_RNA) where: Base-Base interactions energy: -673.174 where: short stacking energy: -295.422 Base-Backbone interact. energy: -1.043 local terms energy: -295.382260 where: bonds (distance) C4'-P energy: -50.133 bonds (distance) P-C4' energy: -53.176 flat angles C4'-P-C4' energy: -63.020 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -90.993 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: 454 Temperature: 0.950000 Total energy: -938.011306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.011306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.011306 (E_RNA) where: Base-Base interactions energy: -659.545 where: short stacking energy: -285.198 Base-Backbone interact. energy: -0.502 local terms energy: -277.964483 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -49.016 flat angles C4'-P-C4' energy: -60.188 flat angles P-C4'-P energy: -45.788 tors. eta vs tors. theta energy: -78.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -892.246875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.246875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.246875 (E_RNA) where: Base-Base interactions energy: -632.281 where: short stacking energy: -256.858 Base-Backbone interact. energy: -1.844 local terms energy: -258.121408 where: bonds (distance) C4'-P energy: -49.920 bonds (distance) P-C4' energy: -53.242 flat angles C4'-P-C4' energy: -56.613 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -67.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -842.938138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.938138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.938138 (E_RNA) where: Base-Base interactions energy: -584.451 where: short stacking energy: -244.694 Base-Backbone interact. energy: -0.409 local terms energy: -258.078613 where: bonds (distance) C4'-P energy: -46.686 bonds (distance) P-C4' energy: -55.243 flat angles C4'-P-C4' energy: -60.999 flat angles P-C4'-P energy: -37.961 tors. eta vs tors. theta energy: -57.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -850.812185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.812185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.812185 (E_RNA) where: Base-Base interactions energy: -598.351 where: short stacking energy: -241.416 Base-Backbone interact. energy: -2.388 local terms energy: -250.073795 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -48.843 flat angles C4'-P-C4' energy: -55.843 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -71.976 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: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -766.229549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.229549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.229549 (E_RNA) where: Base-Base interactions energy: -523.458 where: short stacking energy: -225.859 Base-Backbone interact. energy: -1.051 local terms energy: -241.721081 where: bonds (distance) C4'-P energy: -45.532 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -56.115 flat angles P-C4'-P energy: -35.024 tors. eta vs tors. theta energy: -57.947 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: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -735.135456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.135456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.135456 (E_RNA) where: Base-Base interactions energy: -517.091 where: short stacking energy: -235.547 Base-Backbone interact. energy: -1.189 local terms energy: -216.855847 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -55.484 flat angles P-C4'-P energy: -37.963 tors. eta vs tors. theta energy: -56.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -645.054281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.054281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.054281 (E_RNA) where: Base-Base interactions energy: -424.189 where: short stacking energy: -192.304 Base-Backbone interact. energy: -0.896 local terms energy: -219.969093 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -52.625 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: -51.263 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: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -420.114376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.114376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.114376 (E_RNA) where: Base-Base interactions energy: -254.983 where: short stacking energy: -124.571 Base-Backbone interact. energy: 1.509 local terms energy: -166.640011 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -37.196 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -13.075 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: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -429.623267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.623267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.623267 (E_RNA) where: Base-Base interactions energy: -268.141 where: short stacking energy: -128.314 Base-Backbone interact. energy: -0.439 local terms energy: -161.042707 where: bonds (distance) C4'-P energy: -36.431 bonds (distance) P-C4' energy: -45.555 flat angles C4'-P-C4' energy: -38.764 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -16.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -983.266051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.266051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.266051 (E_RNA) where: Base-Base interactions energy: -687.509 where: short stacking energy: -301.164 Base-Backbone interact. energy: -0.157 local terms energy: -295.600659 where: bonds (distance) C4'-P energy: -54.869 bonds (distance) P-C4' energy: -50.022 flat angles C4'-P-C4' energy: -62.123 flat angles P-C4'-P energy: -41.947 tors. eta vs tors. theta energy: -86.640 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: 455 Temperature: 0.950000 Total energy: -948.846823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.846823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.846823 (E_RNA) where: Base-Base interactions energy: -652.450 where: short stacking energy: -297.408 Base-Backbone interact. energy: -0.812 local terms energy: -295.585339 where: bonds (distance) C4'-P energy: -59.787 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -65.336 flat angles P-C4'-P energy: -42.030 tors. eta vs tors. theta energy: -80.996 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: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -900.930135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.930135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.930135 (E_RNA) where: Base-Base interactions energy: -611.093 where: short stacking energy: -254.495 Base-Backbone interact. energy: -1.880 local terms energy: -287.956387 where: bonds (distance) C4'-P energy: -56.530 bonds (distance) P-C4' energy: -55.151 flat angles C4'-P-C4' energy: -62.920 flat angles P-C4'-P energy: -39.309 tors. eta vs tors. theta energy: -74.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -838.591978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.591978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.591978 (E_RNA) where: Base-Base interactions energy: -586.189 where: short stacking energy: -243.661 Base-Backbone interact. energy: -0.431 local terms energy: -251.972015 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -53.936 flat angles C4'-P-C4' energy: -46.843 flat angles P-C4'-P energy: -41.761 tors. eta vs tors. theta energy: -61.821 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: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -824.576397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.576397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.576397 (E_RNA) where: Base-Base interactions energy: -586.892 where: short stacking energy: -253.168 Base-Backbone interact. energy: -1.112 local terms energy: -236.572243 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -57.853 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -69.125 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: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -758.028404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.028404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.028404 (E_RNA) where: Base-Base interactions energy: -508.533 where: short stacking energy: -220.155 Base-Backbone interact. energy: -1.356 local terms energy: -248.138820 where: bonds (distance) C4'-P energy: -45.158 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -58.592 flat angles P-C4'-P energy: -39.040 tors. eta vs tors. theta energy: -61.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -717.153631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.153631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.153631 (E_RNA) where: Base-Base interactions energy: -486.941 where: short stacking energy: -207.768 Base-Backbone interact. energy: -0.431 local terms energy: -229.781260 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -52.666 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -54.252 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: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -641.271786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.271786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.271786 (E_RNA) where: Base-Base interactions energy: -434.533 where: short stacking energy: -187.039 Base-Backbone interact. energy: -0.093 local terms energy: -206.645800 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -45.549 flat angles C4'-P-C4' energy: -43.783 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -47.848 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: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -366.215997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.215997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.215997 (E_RNA) where: Base-Base interactions energy: -176.094 where: short stacking energy: -120.790 Base-Backbone interact. energy: -2.121 local terms energy: -188.000627 where: bonds (distance) C4'-P energy: -51.686 bonds (distance) P-C4' energy: -51.050 flat angles C4'-P-C4' energy: -36.744 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -20.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -449.588797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.588797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.588797 (E_RNA) where: Base-Base interactions energy: -281.190 where: short stacking energy: -137.641 Base-Backbone interact. energy: -0.977 local terms energy: -167.421460 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -36.157 flat angles C4'-P-C4' energy: -40.758 flat angles P-C4'-P energy: -33.754 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: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -961.989313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.989313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.989313 (E_RNA) where: Base-Base interactions energy: -663.777 where: short stacking energy: -291.372 Base-Backbone interact. energy: -1.018 local terms energy: -297.193909 where: bonds (distance) C4'-P energy: -55.168 bonds (distance) P-C4' energy: -57.897 flat angles C4'-P-C4' energy: -61.369 flat angles P-C4'-P energy: -38.517 tors. eta vs tors. theta energy: -84.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -941.066249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.066249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.066249 (E_RNA) where: Base-Base interactions energy: -656.612 where: short stacking energy: -275.097 Base-Backbone interact. energy: -1.903 local terms energy: -282.551619 where: bonds (distance) C4'-P energy: -53.924 bonds (distance) P-C4' energy: -52.995 flat angles C4'-P-C4' energy: -56.784 flat angles P-C4'-P energy: -42.368 tors. eta vs tors. theta energy: -76.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -910.642626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.642626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.642626 (E_RNA) where: Base-Base interactions energy: -642.582 where: short stacking energy: -269.706 Base-Backbone interact. energy: 0.415 local terms energy: -268.475538 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -52.237 flat angles C4'-P-C4' energy: -53.961 flat angles P-C4'-P energy: -43.205 tors. eta vs tors. theta energy: -73.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -827.993878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.993878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.993878 (E_RNA) where: Base-Base interactions energy: -591.951 where: short stacking energy: -247.861 Base-Backbone interact. energy: -1.352 local terms energy: -234.690989 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -47.629 flat angles C4'-P-C4' energy: -55.901 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -59.253 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: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -846.332716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.332716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.332716 (E_RNA) where: Base-Base interactions energy: -580.044 where: short stacking energy: -271.335 Base-Backbone interact. energy: 0.305 local terms energy: -266.594304 where: bonds (distance) C4'-P energy: -45.263 bonds (distance) P-C4' energy: -53.029 flat angles C4'-P-C4' energy: -49.210 flat angles P-C4'-P energy: -42.122 tors. eta vs tors. theta energy: -76.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -753.633613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.633613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.633613 (E_RNA) where: Base-Base interactions energy: -517.685 where: short stacking energy: -221.164 Base-Backbone interact. energy: 1.239 local terms energy: -237.188363 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -55.109 flat angles P-C4'-P energy: -45.839 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -757.448408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.448408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.448408 (E_RNA) where: Base-Base interactions energy: -512.157 where: short stacking energy: -218.619 Base-Backbone interact. energy: 0.080 local terms energy: -245.371833 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -58.811 flat angles C4'-P-C4' energy: -58.822 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -56.419 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: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -676.905579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.905579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.905579 (E_RNA) where: Base-Base interactions energy: -442.344 where: short stacking energy: -179.075 Base-Backbone interact. energy: 0.503 local terms energy: -235.064659 where: bonds (distance) C4'-P energy: -43.193 bonds (distance) P-C4' energy: -52.658 flat angles C4'-P-C4' energy: -58.258 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -51.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -485.454253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.454253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.454253 (E_RNA) where: Base-Base interactions energy: -312.684 where: short stacking energy: -128.207 Base-Backbone interact. energy: -0.867 local terms energy: -171.903260 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -20.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -357.265872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.265872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.265872 (E_RNA) where: Base-Base interactions energy: -206.633 where: short stacking energy: -106.764 Base-Backbone interact. energy: -0.160 local terms energy: -150.473158 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -45.195 flat angles P-C4'-P energy: -12.562 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: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -949.788034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.788034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.788034 (E_RNA) where: Base-Base interactions energy: -662.275 where: short stacking energy: -284.726 Base-Backbone interact. energy: -1.931 local terms energy: -285.582584 where: bonds (distance) C4'-P energy: -48.677 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -61.915 flat angles P-C4'-P energy: -40.806 tors. eta vs tors. theta energy: -82.118 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: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -964.557007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.557007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.557007 (E_RNA) where: Base-Base interactions energy: -660.837 where: short stacking energy: -298.641 Base-Backbone interact. energy: -2.219 local terms energy: -301.500461 where: bonds (distance) C4'-P energy: -52.429 bonds (distance) P-C4' energy: -60.700 flat angles C4'-P-C4' energy: -64.373 flat angles P-C4'-P energy: -37.128 tors. eta vs tors. theta energy: -86.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -902.812421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.812421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.812421 (E_RNA) where: Base-Base interactions energy: -625.119 where: short stacking energy: -271.268 Base-Backbone interact. energy: -1.000 local terms energy: -276.693513 where: bonds (distance) C4'-P energy: -52.970 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -61.276 flat angles P-C4'-P energy: -41.143 tors. eta vs tors. theta energy: -71.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -845.076690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.076690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.076690 (E_RNA) where: Base-Base interactions energy: -604.287 where: short stacking energy: -246.492 Base-Backbone interact. energy: -0.364 local terms energy: -240.425531 where: bonds (distance) C4'-P energy: -35.141 bonds (distance) P-C4' energy: -52.318 flat angles C4'-P-C4' energy: -49.966 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -70.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -816.965666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.965666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.965666 (E_RNA) where: Base-Base interactions energy: -555.676 where: short stacking energy: -222.974 Base-Backbone interact. energy: -1.878 local terms energy: -259.412324 where: bonds (distance) C4'-P energy: -54.966 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -57.439 flat angles P-C4'-P energy: -36.356 tors. eta vs tors. theta energy: -61.456 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: 457 Temperature: 1.150000 Total energy: -798.297190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.297190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.297190 (E_RNA) where: Base-Base interactions energy: -557.277 where: short stacking energy: -244.206 Base-Backbone interact. energy: 2.020 local terms energy: -243.040340 where: bonds (distance) C4'-P energy: -48.820 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -59.542 flat angles P-C4'-P energy: -35.463 tors. eta vs tors. theta energy: -64.734 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: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -778.568545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.568545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.568545 (E_RNA) where: Base-Base interactions energy: -529.084 where: short stacking energy: -220.507 Base-Backbone interact. energy: -0.117 local terms energy: -249.367539 where: bonds (distance) C4'-P energy: -47.279 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -57.538 flat angles P-C4'-P energy: -40.256 tors. eta vs tors. theta energy: -57.928 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: 8, replica: 5 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -665.794502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.794502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.794502 (E_RNA) where: Base-Base interactions energy: -441.849 where: short stacking energy: -180.239 Base-Backbone interact. energy: -2.221 local terms energy: -221.725208 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -49.015 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -54.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -500.887085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.887085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.887085 (E_RNA) where: Base-Base interactions energy: -315.080 where: short stacking energy: -152.642 Base-Backbone interact. energy: -0.793 local terms energy: -185.014450 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -52.019 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -16.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -311.322572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.322572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.322572 (E_RNA) where: Base-Base interactions energy: -150.378 where: short stacking energy: -87.967 Base-Backbone interact. energy: -0.729 local terms energy: -160.215624 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -12.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -971.406592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.406592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.406592 (E_RNA) where: Base-Base interactions energy: -659.229 where: short stacking energy: -290.068 Base-Backbone interact. energy: -1.089 local terms energy: -311.088981 where: bonds (distance) C4'-P energy: -57.335 bonds (distance) P-C4' energy: -57.987 flat angles C4'-P-C4' energy: -61.673 flat angles P-C4'-P energy: -51.658 tors. eta vs tors. theta energy: -82.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -937.210868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.210868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.210868 (E_RNA) where: Base-Base interactions energy: -657.098 where: short stacking energy: -275.529 Base-Backbone interact. energy: -0.693 local terms energy: -279.419626 where: bonds (distance) C4'-P energy: -49.264 bonds (distance) P-C4' energy: -56.919 flat angles C4'-P-C4' energy: -53.996 flat angles P-C4'-P energy: -41.894 tors. eta vs tors. theta energy: -77.347 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: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -893.660892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.660892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.660892 (E_RNA) where: Base-Base interactions energy: -623.045 where: short stacking energy: -270.484 Base-Backbone interact. energy: -1.324 local terms energy: -269.291236 where: bonds (distance) C4'-P energy: -49.651 bonds (distance) P-C4' energy: -50.396 flat angles C4'-P-C4' energy: -56.514 flat angles P-C4'-P energy: -41.417 tors. eta vs tors. theta energy: -71.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -861.176143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.176143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.176143 (E_RNA) where: Base-Base interactions energy: -608.584 where: short stacking energy: -242.185 Base-Backbone interact. energy: 0.160 local terms energy: -252.751872 where: bonds (distance) C4'-P energy: -57.881 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -53.365 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -71.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -844.272817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.272817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.272817 (E_RNA) where: Base-Base interactions energy: -592.538 where: short stacking energy: -274.248 Base-Backbone interact. energy: -1.652 local terms energy: -250.082878 where: bonds (distance) C4'-P energy: -50.269 bonds (distance) P-C4' energy: -48.471 flat angles C4'-P-C4' energy: -53.248 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -82.551 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: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -790.204473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.204473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.204473 (E_RNA) where: Base-Base interactions energy: -554.766 where: short stacking energy: -226.068 Base-Backbone interact. energy: -0.297 local terms energy: -235.142063 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -50.823 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -65.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -741.065939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.065939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.065939 (E_RNA) where: Base-Base interactions energy: -497.219 where: short stacking energy: -223.045 Base-Backbone interact. energy: 1.409 local terms energy: -245.255616 where: bonds (distance) C4'-P energy: -54.178 bonds (distance) P-C4' energy: -46.027 flat angles C4'-P-C4' energy: -54.812 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -59.106 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: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -615.642638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.642638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.642638 (E_RNA) where: Base-Base interactions energy: -417.511 where: short stacking energy: -172.768 Base-Backbone interact. energy: 0.917 local terms energy: -199.048516 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -51.462 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -488.174821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.174821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.174821 (E_RNA) where: Base-Base interactions energy: -319.576 where: short stacking energy: -151.568 Base-Backbone interact. energy: 2.240 local terms energy: -170.838743 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -20.655 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: 10, replica: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -320.265345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.265345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.265345 (E_RNA) where: Base-Base interactions energy: -151.951 where: short stacking energy: -90.986 Base-Backbone interact. energy: 2.117 local terms energy: -170.432029 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -8.016 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: 459 Temperature: 0.900000 Total energy: -976.740077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.740077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.740077 (E_RNA) where: Base-Base interactions energy: -682.862 where: short stacking energy: -287.751 Base-Backbone interact. energy: -1.479 local terms energy: -292.398803 where: bonds (distance) C4'-P energy: -51.765 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -61.523 flat angles P-C4'-P energy: -43.674 tors. eta vs tors. theta energy: -86.446 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: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -935.876088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.876088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.876088 (E_RNA) where: Base-Base interactions energy: -650.566 where: short stacking energy: -287.784 Base-Backbone interact. energy: -0.603 local terms energy: -284.706447 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -54.444 flat angles C4'-P-C4' energy: -65.442 flat angles P-C4'-P energy: -38.298 tors. eta vs tors. theta energy: -81.653 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: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -898.063020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.063020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.063020 (E_RNA) where: Base-Base interactions energy: -617.514 where: short stacking energy: -260.618 Base-Backbone interact. energy: -2.957 local terms energy: -277.591821 where: bonds (distance) C4'-P energy: -55.178 bonds (distance) P-C4' energy: -50.902 flat angles C4'-P-C4' energy: -59.290 flat angles P-C4'-P energy: -45.650 tors. eta vs tors. theta energy: -66.572 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: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -869.174512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.174512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.174512 (E_RNA) where: Base-Base interactions energy: -600.717 where: short stacking energy: -253.702 Base-Backbone interact. energy: -1.431 local terms energy: -267.026591 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -57.784 flat angles P-C4'-P energy: -39.206 tors. eta vs tors. theta energy: -77.353 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: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -851.544665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.544665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.544665 (E_RNA) where: Base-Base interactions energy: -594.276 where: short stacking energy: -261.249 Base-Backbone interact. energy: -1.818 local terms energy: -255.450690 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -39.645 flat angles C4'-P-C4' energy: -56.195 flat angles P-C4'-P energy: -42.484 tors. eta vs tors. theta energy: -76.821 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: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -783.519676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.519676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.519676 (E_RNA) where: Base-Base interactions energy: -527.231 where: short stacking energy: -229.187 Base-Backbone interact. energy: -1.044 local terms energy: -255.245486 where: bonds (distance) C4'-P energy: -54.623 bonds (distance) P-C4' energy: -50.063 flat angles C4'-P-C4' energy: -48.773 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -68.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -742.709697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.709697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.709697 (E_RNA) where: Base-Base interactions energy: -512.393 where: short stacking energy: -214.858 Base-Backbone interact. energy: -0.685 local terms energy: -229.632360 where: bonds (distance) C4'-P energy: -46.893 bonds (distance) P-C4' energy: -45.252 flat angles C4'-P-C4' energy: -61.657 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -45.762 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: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -666.589304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.589304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.589304 (E_RNA) where: Base-Base interactions energy: -448.690 where: short stacking energy: -186.341 Base-Backbone interact. energy: 0.708 local terms energy: -218.607636 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -49.462 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -489.169395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.169395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.169395 (E_RNA) where: Base-Base interactions energy: -306.553 where: short stacking energy: -154.223 Base-Backbone interact. energy: -1.653 local terms energy: -180.963900 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -55.826 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -26.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -341.249489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.249489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.249489 (E_RNA) where: Base-Base interactions energy: -185.025 where: short stacking energy: -104.830 Base-Backbone interact. energy: -0.636 local terms energy: -155.588036 where: bonds (distance) C4'-P energy: -43.189 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -34.260 tors. eta vs tors. theta energy: 1.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -972.533505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.533505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.533505 (E_RNA) where: Base-Base interactions energy: -676.027 where: short stacking energy: -307.765 Base-Backbone interact. energy: -0.587 local terms energy: -295.919941 where: bonds (distance) C4'-P energy: -53.440 bonds (distance) P-C4' energy: -56.570 flat angles C4'-P-C4' energy: -59.849 flat angles P-C4'-P energy: -39.769 tors. eta vs tors. theta energy: -86.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -944.211872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.211872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.211872 (E_RNA) where: Base-Base interactions energy: -632.298 where: short stacking energy: -289.104 Base-Backbone interact. energy: -1.998 local terms energy: -309.915481 where: bonds (distance) C4'-P energy: -53.618 bonds (distance) P-C4' energy: -61.373 flat angles C4'-P-C4' energy: -63.259 flat angles P-C4'-P energy: -45.357 tors. eta vs tors. theta energy: -86.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -906.513617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.513617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.513617 (E_RNA) where: Base-Base interactions energy: -644.380 where: short stacking energy: -285.595 Base-Backbone interact. energy: -1.311 local terms energy: -260.822453 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -65.425 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -75.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -861.258233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.258233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.258233 (E_RNA) where: Base-Base interactions energy: -596.850 where: short stacking energy: -258.431 Base-Backbone interact. energy: 0.995 local terms energy: -265.402965 where: bonds (distance) C4'-P energy: -39.007 bonds (distance) P-C4' energy: -56.879 flat angles C4'-P-C4' energy: -53.338 flat angles P-C4'-P energy: -40.420 tors. eta vs tors. theta energy: -75.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -839.658101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.658101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.658101 (E_RNA) where: Base-Base interactions energy: -577.321 where: short stacking energy: -260.049 Base-Backbone interact. energy: -0.813 local terms energy: -261.523899 where: bonds (distance) C4'-P energy: -49.539 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -56.610 flat angles P-C4'-P energy: -35.292 tors. eta vs tors. theta energy: -71.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -814.176218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.176218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.176218 (E_RNA) where: Base-Base interactions energy: -559.279 where: short stacking energy: -247.541 Base-Backbone interact. energy: 1.959 local terms energy: -256.856043 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -62.355 flat angles C4'-P-C4' energy: -47.052 flat angles P-C4'-P energy: -37.667 tors. eta vs tors. theta energy: -67.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -735.903566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.903566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.903566 (E_RNA) where: Base-Base interactions energy: -502.396 where: short stacking energy: -210.515 Base-Backbone interact. energy: 1.194 local terms energy: -234.701737 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -56.138 flat angles C4'-P-C4' energy: -53.177 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -52.945 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: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -650.683767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.683767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.683767 (E_RNA) where: Base-Base interactions energy: -439.784 where: short stacking energy: -180.576 Base-Backbone interact. energy: -0.726 local terms energy: -210.173272 where: bonds (distance) C4'-P energy: -56.859 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -39.244 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -444.017080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.017080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.017080 (E_RNA) where: Base-Base interactions energy: -271.012 where: short stacking energy: -130.265 Base-Backbone interact. energy: -0.505 local terms energy: -172.499337 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -42.656 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -21.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -334.249979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.249979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.249979 (E_RNA) where: Base-Base interactions energy: -194.665 where: short stacking energy: -83.933 Base-Backbone interact. energy: -0.565 local terms energy: -139.020569 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -55.659 flat angles C4'-P-C4' energy: -36.342 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: 10.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -981.739834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.739834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.739834 (E_RNA) where: Base-Base interactions energy: -688.611 where: short stacking energy: -301.837 Base-Backbone interact. energy: -0.755 local terms energy: -292.373605 where: bonds (distance) C4'-P energy: -49.842 bonds (distance) P-C4' energy: -54.413 flat angles C4'-P-C4' energy: -60.029 flat angles P-C4'-P energy: -41.773 tors. eta vs tors. theta energy: -86.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -911.358737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.358737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.358737 (E_RNA) where: Base-Base interactions energy: -630.520 where: short stacking energy: -258.705 Base-Backbone interact. energy: -1.056 local terms energy: -279.782831 where: bonds (distance) C4'-P energy: -55.617 bonds (distance) P-C4' energy: -54.639 flat angles C4'-P-C4' energy: -54.301 flat angles P-C4'-P energy: -43.785 tors. eta vs tors. theta energy: -71.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -911.357265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.357265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.357265 (E_RNA) where: Base-Base interactions energy: -622.381 where: short stacking energy: -281.201 Base-Backbone interact. energy: -2.421 local terms energy: -286.555959 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -62.883 flat angles P-C4'-P energy: -46.167 tors. eta vs tors. theta energy: -81.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -856.797084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.797084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.797084 (E_RNA) where: Base-Base interactions energy: -601.795 where: short stacking energy: -261.442 Base-Backbone interact. energy: -0.447 local terms energy: -254.554363 where: bonds (distance) C4'-P energy: -55.599 bonds (distance) P-C4' energy: -34.383 flat angles C4'-P-C4' energy: -49.722 flat angles P-C4'-P energy: -43.809 tors. eta vs tors. theta energy: -71.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -824.009308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.009308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.009308 (E_RNA) where: Base-Base interactions energy: -566.827 where: short stacking energy: -264.777 Base-Backbone interact. energy: 0.032 local terms energy: -257.213901 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -59.508 flat angles P-C4'-P energy: -39.231 tors. eta vs tors. theta energy: -77.214 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: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -813.638966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.638966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.638966 (E_RNA) where: Base-Base interactions energy: -560.052 where: short stacking energy: -256.698 Base-Backbone interact. energy: -0.876 local terms energy: -252.711140 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -52.174 flat angles C4'-P-C4' energy: -56.366 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -67.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -746.478342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.478342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.478342 (E_RNA) where: Base-Base interactions energy: -508.257 where: short stacking energy: -220.280 Base-Backbone interact. energy: 1.763 local terms energy: -239.985180 where: bonds (distance) C4'-P energy: -41.142 bonds (distance) P-C4' energy: -54.135 flat angles C4'-P-C4' energy: -54.786 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -56.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -642.860739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.860739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.860739 (E_RNA) where: Base-Base interactions energy: -450.304 where: short stacking energy: -195.917 Base-Backbone interact. energy: 3.364 local terms energy: -195.920066 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -38.556 flat angles C4'-P-C4' energy: -51.853 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -45.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -511.229652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.229652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.229652 (E_RNA) where: Base-Base interactions energy: -301.631 where: short stacking energy: -153.371 Base-Backbone interact. energy: 1.247 local terms energy: -210.845682 where: bonds (distance) C4'-P energy: -47.676 bonds (distance) P-C4' energy: -59.033 flat angles C4'-P-C4' energy: -49.183 flat angles P-C4'-P energy: -27.937 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: 10, replica: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -322.795278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.795278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.795278 (E_RNA) where: Base-Base interactions energy: -169.022 where: short stacking energy: -85.335 Base-Backbone interact. energy: -1.354 local terms energy: -152.420188 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -42.451 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: 7.024 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) out arg RESULTS//1/ThermoSmart-a3b28f67_01 DONE DONE